Molecule SMILES: CC1C(CO)OC11CC1
Rotational constants A, B, C (GHz): 2.59145, 1.23529, 0.99117
Dipole moment mu (Debye): 2.5684
Isotropic polarizability alpha (Bohr^3): 78.59
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.07
HOMO-LUMO gap (Hartree): 0.3007
Electronic spatial extent r2 (Bohr^2): 1279.3789
Zero-point vibrational energy (Hartree): 0.181323
Internal energy at 0 K (Hartree): -424.191365
Internal energy at 298.15 K (Hartree): -424.18199
Enthalpy at 298.15 K (Hartree): -424.181046
Free energy at 298.15 K (Hartree): -424.225815
Heat capacity at 298.15 K (cal/mol K): 35.445
Atomization energy at 0 K (kcal/mol): -1965.0613762431
Atomization energy at 298.15 K (kcal/mol): -1977.842479555
Atomization enthalpy at 298.15 K (kcal/mol): -1989.697379583
Atomization free energy at 298.15 K (kcal/mol): -1823.7971776721