Molecule SMILES: CC12CC1C1CC1O2
Rotational constants A, B, C (GHz): 4.17932, 1.99764, 1.70069
Dipole moment mu (Debye): 1.2899
Isotropic polarizability alpha (Bohr^3): 70.42
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0812
HOMO-LUMO gap (Hartree): 0.3103
Electronic spatial extent r2 (Bohr^2): 830.1491
Zero-point vibrational energy (Hartree): 0.154376
Internal energy at 0 K (Hartree): -347.775837
Internal energy at 298.15 K (Hartree): -347.76897
Enthalpy at 298.15 K (Hartree): -347.768026
Free energy at 298.15 K (Hartree): -347.806328
Heat capacity at 298.15 K (cal/mol K): 28.056
Atomization energy at 0 K (kcal/mol): -1745.1803401161
Atomization energy at 298.15 K (kcal/mol): -1756.8695777681
Atomization enthalpy at 298.15 K (kcal/mol): -1766.94611729
Atomization free energy at 298.15 K (kcal/mol): -1624.1859372631