Molecule SMILES: CCC1CC(C)(O)C1C
Rotational constants A, B, C (GHz): 2.58048, 1.06616, 0.91203
Dipole moment mu (Debye): 1.25
Isotropic polarizability alpha (Bohr^3): 89.0
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.3202
Electronic spatial extent r2 (Bohr^2): 1455.4477
Zero-point vibrational energy (Hartree): 0.226809
Internal energy at 0 K (Hartree): -389.495923
Internal energy at 298.15 K (Hartree): -389.485132
Enthalpy at 298.15 K (Hartree): -389.484188
Free energy at 298.15 K (Hartree): -389.53112
Heat capacity at 298.15 K (cal/mol K): 41.155
Atomization energy at 0 K (kcal/mol): -2292.1648752001
Atomization energy at 298.15 K (kcal/mol): -2307.6122642531
Atomization enthalpy at 298.15 K (kcal/mol): -2321.839148301
Atomization free energy at 298.15 K (kcal/mol): -2124.8835259801