Molecule SMILES: CC1CC2C(O)C(=O)N12
Rotational constants A, B, C (GHz): 2.44982, 1.65991, 1.30199
Dipole moment mu (Debye): 2.2336
Isotropic polarizability alpha (Bohr^3): 71.62
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0129
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1034.357
Zero-point vibrational energy (Hartree): 0.147418
Internal energy at 0 K (Hartree): -439.071023
Internal energy at 298.15 K (Hartree): -439.062558
Enthalpy at 298.15 K (Hartree): -439.061614
Free energy at 298.15 K (Hartree): -439.104136
Heat capacity at 298.15 K (cal/mol K): 31.681
Atomization energy at 0 K (kcal/mol): -1741.2841367351
Atomization energy at 298.15 K (kcal/mol): -1751.9699874961
Atomization enthalpy at 298.15 K (kcal/mol): -1762.0458995091
Atomization free energy at 298.15 K (kcal/mol): -1618.92929437