Molecule SMILES: O=C1CCC2OC2C=C1
Rotational constants A, B, C (GHz): 2.96759, 1.4969, 1.12117
Dipole moment mu (Debye): 3.2474
Isotropic polarizability alpha (Bohr^3): 75.74
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.064
HOMO-LUMO gap (Hartree): 0.1807
Electronic spatial extent r2 (Bohr^2): 1069.7864
Zero-point vibrational energy (Hartree): 0.137554
Internal energy at 0 K (Hartree): -421.835211
Internal energy at 298.15 K (Hartree): -421.827777
Enthalpy at 298.15 K (Hartree): -421.826833
Free energy at 298.15 K (Hartree): -421.867504
Heat capacity at 298.15 K (cal/mol K): 28.705
Atomization energy at 0 K (kcal/mol): -1742.2567756851
Atomization energy at 298.15 K (kcal/mol): -1752.7016629901
Atomization enthalpy at 298.15 K (kcal/mol): -1762.1845789981
Atomization free energy at 298.15 K (kcal/mol): -1626.380963745