Molecule SMILES: CC1CC1OC(C)=O
Rotational constants A, B, C (GHz): 3.78252, 1.26812, 1.22267
Dipole moment mu (Debye): 1.794
Isotropic polarizability alpha (Bohr^3): 68.99
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2794
Electronic spatial extent r2 (Bohr^2): 1098.4969
Zero-point vibrational energy (Hartree): 0.151465
Internal energy at 0 K (Hartree): -384.967743
Internal energy at 298.15 K (Hartree): -384.958678
Enthalpy at 298.15 K (Hartree): -384.957734
Free energy at 298.15 K (Hartree): -385.002724
Heat capacity at 298.15 K (cal/mol K): 31.674
Atomization energy at 0 K (kcal/mol): -1728.927229507
Atomization energy at 298.15 K (kcal/mol): -1739.2365748681
Atomization enthalpy at 298.15 K (kcal/mol): -1749.31311439
Atomization free energy at 298.15 K (kcal/mol): -1610.494318392