Molecule SMILES: [O-]C(=O)C1C2C[NH+]=CN12
Rotational constants A, B, C (GHz): 3.20824, 1.78464, 1.57727
Dipole moment mu (Debye): 3.0405
Isotropic polarizability alpha (Bohr^3): 62.83
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): -0.007
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 861.3459
Zero-point vibrational energy (Hartree): 0.11652
Internal energy at 0 K (Hartree): -453.961576
Internal energy at 298.15 K (Hartree): -453.955403
Enthalpy at 298.15 K (Hartree): -453.954459
Free energy at 298.15 K (Hartree): -453.992192
Heat capacity at 298.15 K (cal/mol K): 24.674
Atomization energy at 0 K (kcal/mol): -1524.343607782
Atomization energy at 298.15 K (kcal/mol): -1533.8014234301
Atomization enthalpy at 298.15 K (kcal/mol): -1542.098347428
Atomization free energy at 298.15 K (kcal/mol): -1420.170211183