Molecule SMILES: O=CC12CC(N1)C2=O
Rotational constants A, B, C (GHz): 3.40778, 1.88162, 1.54177
Dipole moment mu (Debye): 3.4774
Isotropic polarizability alpha (Bohr^3): 60.91
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): -0.0512
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 821.0462
Zero-point vibrational energy (Hartree): 0.094569
Internal energy at 0 K (Hartree): -398.538465
Internal energy at 298.15 K (Hartree): -398.531632
Enthalpy at 298.15 K (Hartree): -398.530688
Free energy at 298.15 K (Hartree): -398.569928
Heat capacity at 298.15 K (cal/mol K): 24.678
Atomization energy at 0 K (kcal/mol): -1311.632489489
Atomization energy at 298.15 K (kcal/mol): -1318.8990437091
Atomization enthalpy at 298.15 K (kcal/mol): -1326.010603206
Atomization free energy at 298.15 K (kcal/mol): -1224.1112992231