Molecule SMILES: OC1CC=CC(=O)C1=O
Rotational constants A, B, C (GHz): 2.21041, 1.79851, 1.24943
Dipole moment mu (Debye): 4.3911
Isotropic polarizability alpha (Bohr^3): 69
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): -0.0895
HOMO-LUMO gap (Hartree): 0.1457
Electronic spatial extent r2 (Bohr^2): 1007.8014
Zero-point vibrational energy (Hartree): 0.112372
Internal energy at 0 K (Hartree): -457.793429
Internal energy at 298.15 K (Hartree): -457.785418
Enthalpy at 298.15 K (Hartree): -457.784474
Free energy at 298.15 K (Hartree): -457.826394
Heat capacity at 298.15 K (cal/mol K): 29.505
Atomization energy at 0 K (kcal/mol): -1579.7049617981
Atomization energy at 298.15 K (kcal/mol): -1588.0100434131
Atomization enthalpy at 298.15 K (kcal/mol): -1596.306967411
Atomization free energy at 298.15 K (kcal/mol): -1477.365774006