Molecule SMILES: CC1(C)C2(C)CC1(O)C2
Rotational constants A, B, C (GHz): 2.01902, 1.65565, 1.36074
Dipole moment mu (Debye): 1.2215
Isotropic polarizability alpha (Bohr^3): 86.02
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.3297
Electronic spatial extent r2 (Bohr^2): 1132.9522
Zero-point vibrational energy (Hartree): 0.203606
Internal energy at 0 K (Hartree): -388.252157
Internal energy at 298.15 K (Hartree): -388.242077
Enthalpy at 298.15 K (Hartree): -388.241133
Free energy at 298.15 K (Hartree): -388.286387
Heat capacity at 298.15 K (cal/mol K): 38.938
Atomization energy at 0 K (kcal/mol): -2139.5421362201
Atomization energy at 298.15 K (kcal/mol): -2153.6585786841
Atomization enthalpy at 298.15 K (kcal/mol): -2166.699470722
Atomization free energy at 298.15 K (kcal/mol): -1985.0249475691