Molecule SMILES: OC12CC1C1C2CC1=O
Rotational constants A, B, C (GHz): 3.7669, 1.31698, 1.19576
Dipole moment mu (Debye): 2.634
Isotropic polarizability alpha (Bohr^3): 71.71
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2069
Electronic spatial extent r2 (Bohr^2): 1045.4423
Zero-point vibrational energy (Hartree): 0.134916
Internal energy at 0 K (Hartree): -421.783059
Internal energy at 298.15 K (Hartree): -421.775417
Enthalpy at 298.15 K (Hartree): -421.774473
Free energy at 298.15 K (Hartree): -421.815001
Heat capacity at 298.15 K (cal/mol K): 30.365
Atomization energy at 0 K (kcal/mol): -1709.5309263171
Atomization energy at 298.15 K (kcal/mol): -1719.8452917501
Atomization enthalpy at 298.15 K (kcal/mol): -1729.328207758
Atomization free energy at 298.15 K (kcal/mol): -1593.434858718