Molecule SMILES: CC1(C)OC2C1CC2=O
Rotational constants A, B, C (GHz): 3.35785, 1.25017, 1.18584
Dipole moment mu (Debye): 3.7864
Isotropic polarizability alpha (Bohr^3): 75.66
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): -0.0319
HOMO-LUMO gap (Hartree): 0.1996
Electronic spatial extent r2 (Bohr^2): 1128.9508
Zero-point vibrational energy (Hartree): 0.157087
Internal energy at 0 K (Hartree): -423.01706
Internal energy at 298.15 K (Hartree): -423.008414
Enthalpy at 298.15 K (Hartree): -423.00747
Free energy at 298.15 K (Hartree): -423.050219
Heat capacity at 298.15 K (cal/mol K): 33.22
Atomization energy at 0 K (kcal/mol): -1856.0260399121
Atomization energy at 298.15 K (kcal/mol): -1867.4874917971
Atomization enthalpy at 298.15 K (kcal/mol): -1878.156399815
Atomization free energy at 298.15 K (kcal/mol): -1727.3226889941