Molecule SMILES: CC1CC(C)C2CC2O1
Rotational constants A, B, C (GHz): 2.4061, 1.47915, 1.03284
Dipole moment mu (Debye): 1.3051
Isotropic polarizability alpha (Bohr^3): 85.66
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.3184
Electronic spatial extent r2 (Bohr^2): 1252.4173
Zero-point vibrational energy (Hartree): 0.20631
Internal energy at 0 K (Hartree): -388.294545
Internal energy at 298.15 K (Hartree): -388.285577
Enthalpy at 298.15 K (Hartree): -388.284633
Free energy at 298.15 K (Hartree): -388.327725
Heat capacity at 298.15 K (cal/mol K): 35.485
Atomization energy at 0 K (kcal/mol): -2166.1409877121
Atomization energy at 298.15 K (kcal/mol): -2180.9552201841
Atomization enthalpy at 298.15 K (kcal/mol): -2193.996112222
Atomization free energy at 298.15 K (kcal/mol): -2010.9649146111