Molecule SMILES: CC1C(C)C(CO)C1C
Rotational constants A, B, C (GHz): 2.40491, 1.18723, 0.9741
Dipole moment mu (Debye): 1.2284
Isotropic polarizability alpha (Bohr^3): 88.1
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.3295
Electronic spatial extent r2 (Bohr^2): 1368.277
Zero-point vibrational energy (Hartree): 0.228027
Internal energy at 0 K (Hartree): -389.481632
Internal energy at 298.15 K (Hartree): -389.470973
Enthalpy at 298.15 K (Hartree): -389.470029
Free energy at 298.15 K (Hartree): -389.516581
Heat capacity at 298.15 K (cal/mol K): 40.425
Atomization energy at 0 K (kcal/mol): -2283.1971440811
Atomization energy at 298.15 K (kcal/mol): -2298.7273643221
Atomization enthalpy at 298.15 K (kcal/mol): -2312.95424837
Atomization free energy at 298.15 K (kcal/mol): -2115.760172629