Molecule SMILES: CC1C2CC1(O)C2=O
Rotational constants A, B, C (GHz): 3.11966, 1.9686, 1.60358
Dipole moment mu (Debye): 1.8471
Isotropic polarizability alpha (Bohr^3): 65.11
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0058
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 854.8803
Zero-point vibrational energy (Hartree): 0.129296
Internal energy at 0 K (Hartree): -383.706223
Internal energy at 298.15 K (Hartree): -383.698384
Enthalpy at 298.15 K (Hartree): -383.69744
Free energy at 298.15 K (Hartree): -383.738272
Heat capacity at 298.15 K (cal/mol K): 28.997
Atomization energy at 0 K (kcal/mol): -1565.1636957411
Atomization energy at 298.15 K (kcal/mol): -1574.465261648
Atomization enthalpy at 298.15 K (kcal/mol): -1583.35580916
Atomization free energy at 298.15 K (kcal/mol): -1458.2618900101