Molecule SMILES: C1C=C(CC1=O)CC=O
Rotational constants A, B, C (GHz): 3.63324, 0.90884, 0.77848
Dipole moment mu (Debye): 3.5008
Isotropic polarizability alpha (Bohr^3): 76.23
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0389
HOMO-LUMO gap (Hartree): 0.2089
Electronic spatial extent r2 (Bohr^2): 1420.7739
Zero-point vibrational energy (Hartree): 0.133935
Internal energy at 0 K (Hartree): -421.869967
Internal energy at 298.15 K (Hartree): -421.861212
Enthalpy at 298.15 K (Hartree): -421.860268
Free energy at 298.15 K (Hartree): -421.905464
Heat capacity at 298.15 K (cal/mol K): 30.996
Atomization energy at 0 K (kcal/mol): -1764.066478489
Atomization energy at 298.15 K (kcal/mol): -1773.6824264051
Atomization enthalpy at 298.15 K (kcal/mol): -1783.165342413
Atomization free energy at 298.15 K (kcal/mol): -1650.201205385