Molecule SMILES: COC1(C)C2CC1(C)C2
Rotational constants A, B, C (GHz): 2.39055, 1.40673, 1.37352
Dipole moment mu (Debye): 0.835
Isotropic polarizability alpha (Bohr^3): 86.25
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0896
HOMO-LUMO gap (Hartree): 0.3365
Electronic spatial extent r2 (Bohr^2): 1153.7984
Zero-point vibrational energy (Hartree): 0.204099
Internal energy at 0 K (Hartree): -388.239381
Internal energy at 298.15 K (Hartree): -388.229641
Enthalpy at 298.15 K (Hartree): -388.228697
Free energy at 298.15 K (Hartree): -388.273702
Heat capacity at 298.15 K (cal/mol K): 37.189
Atomization energy at 0 K (kcal/mol): -2131.525081236
Atomization energy at 298.15 K (kcal/mol): -2145.8548767601
Atomization enthalpy at 298.15 K (kcal/mol): -2158.895768798
Atomization free energy at 298.15 K (kcal/mol): -1977.064995904