Molecule SMILES: CC1(C)CC2C(O)C2O1
Rotational constants A, B, C (GHz): 2.86666, 1.43387, 1.28043
Dipole moment mu (Debye): 1.918
Isotropic polarizability alpha (Bohr^3): 77.12
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0675
HOMO-LUMO gap (Hartree): 0.3014
Electronic spatial extent r2 (Bohr^2): 1097.7272
Zero-point vibrational energy (Hartree): 0.181959
Internal energy at 0 K (Hartree): -424.220794
Internal energy at 298.15 K (Hartree): -424.212065
Enthalpy at 298.15 K (Hartree): -424.211121
Free energy at 298.15 K (Hartree): -424.253643
Heat capacity at 298.15 K (cal/mol K): 34.852
Atomization energy at 0 K (kcal/mol): -1983.5283386041
Atomization energy at 298.15 K (kcal/mol): -1996.7148127301
Atomization enthalpy at 298.15 K (kcal/mol): -2008.569712758
Atomization free energy at 298.15 K (kcal/mol): -1841.2594981241