Molecule SMILES: CC1OC2CC2(O)C1C
Rotational constants A, B, C (GHz): 2.34557, 1.63994, 1.21353
Dipole moment mu (Debye): 1.3525
Isotropic polarizability alpha (Bohr^3): 77.11
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): 0.0694
HOMO-LUMO gap (Hartree): 0.2884
Electronic spatial extent r2 (Bohr^2): 1110.9415
Zero-point vibrational energy (Hartree): 0.181618
Internal energy at 0 K (Hartree): -424.213347
Internal energy at 298.15 K (Hartree): -424.204296
Enthalpy at 298.15 K (Hartree): -424.203351
Free energy at 298.15 K (Hartree): -424.246471
Heat capacity at 298.15 K (cal/mol K): 35.588
Atomization energy at 0 K (kcal/mol): -1978.8552790811
Atomization energy at 298.15 K (kcal/mol): -1991.839695309
Atomization enthalpy at 298.15 K (kcal/mol): -2003.693967828
Atomization free energy at 298.15 K (kcal/mol): -1836.759003576