Molecule SMILES: CC1=CCC2OC2C1=O
Rotational constants A, B, C (GHz): 2.62545, 1.67801, 1.1507
Dipole moment mu (Debye): 3.5131
Isotropic polarizability alpha (Bohr^3): 75.67
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): -0.054
HOMO-LUMO gap (Hartree): 0.1918
Electronic spatial extent r2 (Bohr^2): 1067.9319
Zero-point vibrational energy (Hartree): 0.136123
Internal energy at 0 K (Hartree): -421.848792
Internal energy at 298.15 K (Hartree): -421.840895
Enthalpy at 298.15 K (Hartree): -421.839951
Free energy at 298.15 K (Hartree): -421.881238
Heat capacity at 298.15 K (cal/mol K): 29.92
Atomization energy at 0 K (kcal/mol): -1750.7789754141
Atomization energy at 298.15 K (kcal/mol): -1760.9333260521
Atomization enthalpy at 298.15 K (kcal/mol): -1770.41624206
Atomization free energy at 298.15 K (kcal/mol): -1634.9991723511