Molecule SMILES: C1CC(C1)(C2CC2)O
Rotational constants A, B, C (GHz): 3.70631, 1.52854, 1.45975
Dipole moment mu (Debye): 1.4217
Isotropic polarizability alpha (Bohr^3): 74.75
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.3184
Electronic spatial extent r2 (Bohr^2): 982.7304
Zero-point vibrational energy (Hartree): 0.177004
Internal energy at 0 K (Hartree): -348.980966
Internal energy at 298.15 K (Hartree): -348.972867
Enthalpy at 298.15 K (Hartree): -348.971922
Free energy at 298.15 K (Hartree): -349.013233
Heat capacity at 298.15 K (cal/mol K): 31.662
Atomization energy at 0 K (kcal/mol): -1873.5580138631
Atomization energy at 298.15 K (kcal/mol): -1886.2512659151
Atomization enthalpy at 298.15 K (kcal/mol): -1897.513169938
Atomization free energy at 298.15 K (kcal/mol): -1740.3071052221