Molecule SMILES: CC1(CCO1)C1CC1O
Rotational constants A, B, C (GHz): 2.54245, 1.37367, 1.29096
Dipole moment mu (Debye): 3.1276
Isotropic polarizability alpha (Bohr^3): 77.69
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.069
HOMO-LUMO gap (Hartree): 0.2949
Electronic spatial extent r2 (Bohr^2): 1126.7569
Zero-point vibrational energy (Hartree): 0.18187
Internal energy at 0 K (Hartree): -424.195525
Internal energy at 298.15 K (Hartree): -424.186548
Enthalpy at 298.15 K (Hartree): -424.185604
Free energy at 298.15 K (Hartree): -424.229141
Heat capacity at 298.15 K (cal/mol K): 34.774
Atomization energy at 0 K (kcal/mol): -1967.671813683
Atomization energy at 298.15 K (kcal/mol): -1980.7026655771
Atomization enthalpy at 298.15 K (kcal/mol): -1992.5575656051
Atomization free energy at 298.15 K (kcal/mol): -1825.8842726061