Molecule SMILES: O=CC12CC3C1N3C2=O
Rotational constants A, B, C (GHz): 2.67498, 1.71267, 1.33353
Dipole moment mu (Debye): 3.7793
Isotropic polarizability alpha (Bohr^3): 66.42
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): -0.0461
HOMO-LUMO gap (Hartree): 0.211
Electronic spatial extent r2 (Bohr^2): 944.752
Zero-point vibrational energy (Hartree): 0.100164
Internal energy at 0 K (Hartree): -436.643632
Internal energy at 298.15 K (Hartree): -436.636426
Enthalpy at 298.15 K (Hartree): -436.635482
Free energy at 298.15 K (Hartree): -436.675789
Heat capacity at 298.15 K (cal/mol K): 26.609
Atomization energy at 0 K (kcal/mol): -1473.7776775441
Atomization energy at 298.15 K (kcal/mol): -1481.6993511601
Atomization enthalpy at 298.15 K (kcal/mol): -1489.403279153
Atomization free energy at 298.15 K (kcal/mol): -1377.5648601191