Molecule SMILES: CC1(C)C2COCC12C
Rotational constants A, B, C (GHz): 2.22121, 1.63653, 1.28467
Dipole moment mu (Debye): 1.5604
Isotropic polarizability alpha (Bohr^3): 85.52
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0833
HOMO-LUMO gap (Hartree): 0.3243
Electronic spatial extent r2 (Bohr^2): 1138.2814
Zero-point vibrational energy (Hartree): 0.205553
Internal energy at 0 K (Hartree): -388.293542
Internal energy at 298.15 K (Hartree): -388.284112
Enthalpy at 298.15 K (Hartree): -388.283168
Free energy at 298.15 K (Hartree): -388.326771
Heat capacity at 298.15 K (cal/mol K): 36.683
Atomization energy at 0 K (kcal/mol): -2165.5115961851
Atomization energy at 298.15 K (kcal/mol): -2180.0359194991
Atomization enthalpy at 298.15 K (kcal/mol): -2193.076811537
Atomization free energy at 298.15 K (kcal/mol): -2010.3662710251