Molecule SMILES: ON=C1CC2NC12C=O
Rotational constants A, B, C (GHz): 3.31825, 1.17583, 0.94257
Dipole moment mu (Debye): 2.4473
Isotropic polarizability alpha (Bohr^3): 72.49
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0451
HOMO-LUMO gap (Hartree): 0.1994
Electronic spatial extent r2 (Bohr^2): 1191.6576
Zero-point vibrational energy (Hartree): 0.111257
Internal energy at 0 K (Hartree): -453.859795
Internal energy at 298.15 K (Hartree): -453.851649
Enthalpy at 298.15 K (Hartree): -453.850705
Free energy at 298.15 K (Hartree): -453.892684
Heat capacity at 298.15 K (cal/mol K): 30.066
Atomization energy at 0 K (kcal/mol): -1460.475114253
Atomization energy at 298.15 K (kcal/mol): -1468.6948546441
Atomization enthalpy at 298.15 K (kcal/mol): -1476.991778642
Atomization free energy at 298.15 K (kcal/mol): -1357.728045611