Molecule SMILES: C1C=C(CO1)CCC=O
Rotational constants A, B, C (GHz): 5.4544, 0.65119, 0.61672
Dipole moment mu (Debye): 1.6067
Isotropic polarizability alpha (Bohr^3): 80.4
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.2067
Electronic spatial extent r2 (Bohr^2): 1768.3963
Zero-point vibrational energy (Hartree): 0.157843
Internal energy at 0 K (Hartree): -423.036676
Internal energy at 298.15 K (Hartree): -423.027342
Enthalpy at 298.15 K (Hartree): -423.026398
Free energy at 298.15 K (Hartree): -423.072763
Heat capacity at 298.15 K (cal/mol K): 32.157
Atomization energy at 0 K (kcal/mol): -1868.3352564561
Atomization energy at 298.15 K (kcal/mol): -1879.364982149
Atomization enthalpy at 298.15 K (kcal/mol): -1890.033890167
Atomization free energy at 298.15 K (kcal/mol): -1741.4692518901