Molecule SMILES: OC1C2CC=CC12O
Rotational constants A, B, C (GHz): 2.72546, 2.33592, 1.81028
Dipole moment mu (Debye): 2.7453
Isotropic polarizability alpha (Bohr^3): 64.91
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0023
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 796.7003
Zero-point vibrational energy (Hartree): 0.130475
Internal energy at 0 K (Hartree): -383.723966
Internal energy at 298.15 K (Hartree): -383.716817
Enthalpy at 298.15 K (Hartree): -383.715873
Free energy at 298.15 K (Hartree): -383.754724
Heat capacity at 298.15 K (cal/mol K): 28.464
Atomization energy at 0 K (kcal/mol): -1576.2975879281
Atomization energy at 298.15 K (kcal/mol): -1586.032135045
Atomization enthalpy at 298.15 K (kcal/mol): -1594.922682557
Atomization free energy at 298.15 K (kcal/mol): -1468.5856680781