Molecule SMILES: CC1OC1CC(C)=O
Rotational constants A, B, C (GHz): 4.60626, 1.06017, 0.95042
Dipole moment mu (Debye): 3.4362
Isotropic polarizability alpha (Bohr^3): 69.01
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0138
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 1262.3397
Zero-point vibrational energy (Hartree): 0.150419
Internal energy at 0 K (Hartree): -384.945985
Internal energy at 298.15 K (Hartree): -384.936734
Enthalpy at 298.15 K (Hartree): -384.93579
Free energy at 298.15 K (Hartree): -384.981156
Heat capacity at 298.15 K (cal/mol K): 32.136
Atomization energy at 0 K (kcal/mol): -1715.2738886851
Atomization energy at 298.15 K (kcal/mol): -1725.466517372
Atomization enthalpy at 298.15 K (kcal/mol): -1735.543056894
Atomization free energy at 298.15 K (kcal/mol): -1596.96020428