Molecule SMILES: OC12CC(C1)CC2=O
Rotational constants A, B, C (GHz): 2.97746, 2.56854, 1.76849
Dipole moment mu (Debye): 2.5779
Isotropic polarizability alpha (Bohr^3): 64.32
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.2309
Electronic spatial extent r2 (Bohr^2): 770.8704
Zero-point vibrational energy (Hartree): 0.131851
Internal energy at 0 K (Hartree): -383.753585
Internal energy at 298.15 K (Hartree): -383.747124
Enthalpy at 298.15 K (Hartree): -383.74618
Free energy at 298.15 K (Hartree): -383.783821
Heat capacity at 298.15 K (cal/mol K): 26.296
Atomization energy at 0 K (kcal/mol): -1594.883776999
Atomization energy at 298.15 K (kcal/mol): -1605.050050308
Atomization enthalpy at 298.15 K (kcal/mol): -1613.94059782
Atomization free energy at 298.15 K (kcal/mol): -1486.8442974511