Molecule SMILES: CCC12OC1CC2=O
Rotational constants A, B, C (GHz): 3.18299, 1.94207, 1.39416
Dipole moment mu (Debye): 2.6308
Isotropic polarizability alpha (Bohr^3): 65.23
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0252
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 912.4166
Zero-point vibrational energy (Hartree): 0.128755
Internal energy at 0 K (Hartree): -383.723418
Internal energy at 298.15 K (Hartree): -383.715631
Enthalpy at 298.15 K (Hartree): -383.714687
Free energy at 298.15 K (Hartree): -383.755868
Heat capacity at 298.15 K (cal/mol K): 28.397
Atomization energy at 0 K (kcal/mol): -1575.953712996
Atomization energy at 298.15 K (kcal/mol): -1585.287909371
Atomization enthalpy at 298.15 K (kcal/mol): -1594.178456883
Atomization free energy at 298.15 K (kcal/mol): -1469.303538374