Molecule SMILES: CC1=CC(OC1)C=O
Rotational constants A, B, C (GHz): 4.1993, 1.43149, 1.30873
Dipole moment mu (Debye): 3.5588
Isotropic polarizability alpha (Bohr^3): 68.41
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): -0.0253
HOMO-LUMO gap (Hartree): 0.203
Electronic spatial extent r2 (Bohr^2): 983.6426
Zero-point vibrational energy (Hartree): 0.12892
Internal energy at 0 K (Hartree): -383.752119
Internal energy at 298.15 K (Hartree): -383.744194
Enthalpy at 298.15 K (Hartree): -383.74325
Free energy at 298.15 K (Hartree): -383.784911
Heat capacity at 298.15 K (cal/mol K): 28.056
Atomization energy at 0 K (kcal/mol): -1593.9638488051
Atomization energy at 298.15 K (kcal/mol): -1603.211448938
Atomization enthalpy at 298.15 K (kcal/mol): -1612.10199645
Atomization free energy at 298.15 K (kcal/mol): -1487.5282822611