Molecule SMILES: CC1CC1C1OC1(C)C
Rotational constants A, B, C (GHz): 3.15805, 0.9369, 0.85686
Dipole moment mu (Debye): 1.6979
Isotropic polarizability alpha (Bohr^3): 87.53
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0871
HOMO-LUMO gap (Hartree): 0.3358
Electronic spatial extent r2 (Bohr^2): 1507.3077
Zero-point vibrational energy (Hartree): 0.203134
Internal energy at 0 K (Hartree): -388.273531
Internal energy at 298.15 K (Hartree): -388.263159
Enthalpy at 298.15 K (Hartree): -388.262215
Free energy at 298.15 K (Hartree): -388.309203
Heat capacity at 298.15 K (cal/mol K): 38.581
Atomization energy at 0 K (kcal/mol): -2152.954513586
Atomization energy at 298.15 K (kcal/mol): -2166.887723422
Atomization enthalpy at 298.15 K (kcal/mol): -2179.92861546
Atomization free energy at 298.15 K (kcal/mol): -1999.3421929131