Molecule SMILES: CC(C1CC1)C1(C)CO1
Rotational constants A, B, C (GHz): 2.38452, 1.22534, 1.05722
Dipole moment mu (Debye): 1.7117
Isotropic polarizability alpha (Bohr^3): 85.07
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0846
HOMO-LUMO gap (Hartree): 0.3391
Electronic spatial extent r2 (Bohr^2): 1300.7621
Zero-point vibrational energy (Hartree): 0.203797
Internal energy at 0 K (Hartree): -388.264898
Internal energy at 298.15 K (Hartree): -388.254865
Enthalpy at 298.15 K (Hartree): -388.253921
Free energy at 298.15 K (Hartree): -388.299917
Heat capacity at 298.15 K (cal/mol K): 37.765
Atomization energy at 0 K (kcal/mol): -2147.5372283891
Atomization energy at 298.15 K (kcal/mol): -2161.6831637761
Atomization enthalpy at 298.15 K (kcal/mol): -2174.724055814
Atomization free energy at 298.15 K (kcal/mol): -1993.5151443391