Molecule SMILES: [O-]C(=O)C12CN1C=[NH+]C2
Rotational constants A, B, C (GHz): 3.24284, 1.51561, 1.19631
Dipole moment mu (Debye): 12.0429
Isotropic polarizability alpha (Bohr^3): 73.81
HOMO energy (Hartree): -0.1965
LUMO energy (Hartree): -0.0955
HOMO-LUMO gap (Hartree): 0.101
Electronic spatial extent r2 (Bohr^2): 999.1273
Zero-point vibrational energy (Hartree): 0.112799
Internal energy at 0 K (Hartree): -453.91087
Internal energy at 298.15 K (Hartree): -453.903384
Enthalpy at 298.15 K (Hartree): -453.90244
Free energy at 298.15 K (Hartree): -453.943063
Heat capacity at 298.15 K (cal/mol K): 28.218
Atomization energy at 0 K (kcal/mol): -1492.525136428
Atomization energy at 298.15 K (kcal/mol): -1501.1590327591
Atomization enthalpy at 298.15 K (kcal/mol): -1509.455956757
Atomization free energy at 298.15 K (kcal/mol): -1389.341321522