Molecule SMILES: CC1OC1(C)C1CC1O
Rotational constants A, B, C (GHz): 2.97126, 1.15541, 1.07475
Dipole moment mu (Debye): 2.897
Isotropic polarizability alpha (Bohr^3): 78.75
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0834
HOMO-LUMO gap (Hartree): 0.3123
Electronic spatial extent r2 (Bohr^2): 1253.5097
Zero-point vibrational energy (Hartree): 0.180148
Internal energy at 0 K (Hartree): -424.198427
Internal energy at 298.15 K (Hartree): -424.188721
Enthalpy at 298.15 K (Hartree): -424.187776
Free energy at 298.15 K (Hartree): -424.232686
Heat capacity at 298.15 K (cal/mol K): 36.864
Atomization energy at 0 K (kcal/mol): -1969.4928448011
Atomization energy at 298.15 K (kcal/mol): -1982.066242634
Atomization enthalpy at 298.15 K (kcal/mol): -1993.920515153
Atomization free energy at 298.15 K (kcal/mol): -1828.108792011