Molecule SMILES: O=CC1CC2(NC12)C=O
Rotational constants A, B, C (GHz): 4.87456, 0.91933, 0.83894
Dipole moment mu (Debye): 2.7583
Isotropic polarizability alpha (Bohr^3): 73.64
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0465
HOMO-LUMO gap (Hartree): 0.1969
Electronic spatial extent r2 (Bohr^2): 1316.1081
Zero-point vibrational energy (Hartree): 0.122828
Internal energy at 0 K (Hartree): -437.854622
Internal energy at 298.15 K (Hartree): -437.84635
Enthalpy at 298.15 K (Hartree): -437.845405
Free energy at 298.15 K (Hartree): -437.888245
Heat capacity at 298.15 K (cal/mol K): 29.819
Atomization energy at 0 K (kcal/mol): -1605.8331815401
Atomization energy at 298.15 K (kcal/mol): -1614.86303605
Atomization enthalpy at 298.15 K (kcal/mol): -1623.752328544
Atomization free energy at 298.15 K (kcal/mol): -1497.1693305371