Molecule SMILES: CC(=O)C1CC1C=O
Rotational constants A, B, C (GHz): 3.4299, 1.35332, 1.20455
Dipole moment mu (Debye): 4.1936
Isotropic polarizability alpha (Bohr^3): 67.29
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0382
HOMO-LUMO gap (Hartree): 0.2039
Electronic spatial extent r2 (Bohr^2): 1049.0353
Zero-point vibrational energy (Hartree): 0.128087
Internal energy at 0 K (Hartree): -383.761636
Internal energy at 298.15 K (Hartree): -383.753166
Enthalpy at 298.15 K (Hartree): -383.752222
Free energy at 298.15 K (Hartree): -383.79539
Heat capacity at 298.15 K (cal/mol K): 29.659
Atomization energy at 0 K (kcal/mol): -1599.9358519581
Atomization energy at 298.15 K (kcal/mol): -1608.841459686
Atomization enthalpy at 298.15 K (kcal/mol): -1617.732007198
Atomization free energy at 298.15 K (kcal/mol): -1494.103949072