Molecule SMILES: CC1OCC1(C)CC=O
Rotational constants A, B, C (GHz): 3.16038, 0.96293, 0.89216
Dipole moment mu (Debye): 1.2616
Isotropic polarizability alpha (Bohr^3): 79.05
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 1388.4618
Zero-point vibrational energy (Hartree): 0.179374
Internal energy at 0 K (Hartree): -424.222199
Internal energy at 298.15 K (Hartree): -424.212105
Enthalpy at 298.15 K (Hartree): -424.211161
Free energy at 298.15 K (Hartree): -424.257981
Heat capacity at 298.15 K (cal/mol K): 36.201
Atomization energy at 0 K (kcal/mol): -1984.4099887491
Atomization energy at 298.15 K (kcal/mol): -1996.7399130901
Atomization enthalpy at 298.15 K (kcal/mol): -2008.594813118
Atomization free energy at 298.15 K (kcal/mol): -1843.9816321661