Molecule SMILES: C[NH+]=C1[CH-]C(=O)C=CN1
Rotational constants A, B, C (GHz): 2.91478, 1.28587, 0.89839
Dipole moment mu (Debye): 7.3503
Isotropic polarizability alpha (Bohr^3): 80.24
HOMO energy (Hartree): -0.2044
LUMO energy (Hartree): -0.0018
HOMO-LUMO gap (Hartree): 0.2026
Electronic spatial extent r2 (Bohr^2): 1254.2222
Zero-point vibrational energy (Hartree): 0.138292
Internal energy at 0 K (Hartree): -418.061686
Internal energy at 298.15 K (Hartree): -418.053447
Enthalpy at 298.15 K (Hartree): -418.052503
Free energy at 298.15 K (Hartree): -418.094402
Heat capacity at 298.15 K (cal/mol K): 31.373
Atomization energy at 0 K (kcal/mol): -1723.4967666211
Atomization energy at 298.15 K (kcal/mol): -1733.4358816721
Atomization enthalpy at 298.15 K (kcal/mol): -1742.91879768
Atomization free energy at 298.15 K (kcal/mol): -1607.526200822