Molecule SMILES: O=CC12NC1CC2=O
Rotational constants A, B, C (GHz): 3.76216, 1.86527, 1.39485
Dipole moment mu (Debye): 2.7217
Isotropic polarizability alpha (Bohr^3): 60.97
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.0551
HOMO-LUMO gap (Hartree): 0.2004
Electronic spatial extent r2 (Bohr^2): 843.459
Zero-point vibrational energy (Hartree): 0.094596
Internal energy at 0 K (Hartree): -398.575898
Internal energy at 298.15 K (Hartree): -398.568983
Enthalpy at 298.15 K (Hartree): -398.568039
Free energy at 298.15 K (Hartree): -398.607218
Heat capacity at 298.15 K (cal/mol K): 25.074
Atomization energy at 0 K (kcal/mol): -1335.122033886
Atomization energy at 298.15 K (kcal/mol): -1342.337132368
Atomization enthalpy at 298.15 K (kcal/mol): -1349.448691865
Atomization free energy at 298.15 K (kcal/mol): -1247.511109833