Molecule SMILES: CC1=CCC2OC1C2=O
Rotational constants A, B, C (GHz): 2.45437, 1.65951, 1.37449
Dipole moment mu (Debye): 2.2571
Isotropic polarizability alpha (Bohr^3): 74.2
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 1014.1644
Zero-point vibrational energy (Hartree): 0.136078
Internal energy at 0 K (Hartree): -421.830292
Internal energy at 298.15 K (Hartree): -421.822667
Enthalpy at 298.15 K (Hartree): -421.821723
Free energy at 298.15 K (Hartree): -421.862291
Heat capacity at 298.15 K (cal/mol K): 29.475
Atomization energy at 0 K (kcal/mol): -1739.1700589141
Atomization energy at 298.15 K (kcal/mol): -1749.4950920001
Atomization enthalpy at 298.15 K (kcal/mol): -1758.9780080081
Atomization free energy at 298.15 K (kcal/mol): -1623.1097593281