Molecule SMILES: CC1(CC1)C1CO1
Rotational constants A, B, C (GHz): 4.38356, 2.28615, 1.86772
Dipole moment mu (Debye): 1.7351
Isotropic polarizability alpha (Bohr^3): 63.77
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): 0.0967
HOMO-LUMO gap (Hartree): 0.3588
Electronic spatial extent r2 (Bohr^2): 746.8521
Zero-point vibrational energy (Hartree): 0.147637
Internal energy at 0 K (Hartree): -309.686114
Internal energy at 298.15 K (Hartree): -309.678907
Enthalpy at 298.15 K (Hartree): -309.677963
Free energy at 298.15 K (Hartree): -309.717067
Heat capacity at 298.15 K (cal/mol K): 27.091
Atomization energy at 0 K (kcal/mol): -1592.726401057
Atomization energy at 298.15 K (kcal/mol): -1603.313105396
Atomization enthalpy at 298.15 K (kcal/mol): -1612.797276422
Atomization free energy at 298.15 K (kcal/mol): -1481.149025767