Molecule SMILES: CC1CC2C(O)C2CO1
Rotational constants A, B, C (GHz): 2.67309, 1.40048, 1.30616
Dipole moment mu (Debye): 2.4234
Isotropic polarizability alpha (Bohr^3): 77.56
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0714
HOMO-LUMO gap (Hartree): 0.2997
Electronic spatial extent r2 (Bohr^2): 1109.4178
Zero-point vibrational energy (Hartree): 0.184225
Internal energy at 0 K (Hartree): -424.220594
Internal energy at 298.15 K (Hartree): -424.212339
Enthalpy at 298.15 K (Hartree): -424.211394
Free energy at 298.15 K (Hartree): -424.253043
Heat capacity at 298.15 K (cal/mol K): 33.092
Atomization energy at 0 K (kcal/mol): -1983.4028368041
Atomization energy at 298.15 K (kcal/mol): -1996.8867501961
Atomization enthalpy at 298.15 K (kcal/mol): -2008.741022715
Atomization free energy at 298.15 K (kcal/mol): -1840.882992724