Molecule SMILES: O=C1OC2CCC2C1=O
Rotational constants A, B, C (GHz): 2.79693, 1.68333, 1.19635
Dipole moment mu (Debye): 5.4643
Isotropic polarizability alpha (Bohr^3): 65.53
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.0819
HOMO-LUMO gap (Hartree): 0.1696
Electronic spatial extent r2 (Bohr^2): 1000.7445
Zero-point vibrational energy (Hartree): 0.113322
Internal energy at 0 K (Hartree): -457.801156
Internal energy at 298.15 K (Hartree): -457.793864
Enthalpy at 298.15 K (Hartree): -457.792919
Free energy at 298.15 K (Hartree): -457.834421
Heat capacity at 298.15 K (cal/mol K): 26.934
Atomization energy at 0 K (kcal/mol): -1584.5537238411
Atomization energy at 298.15 K (kcal/mol): -1593.309984427
Atomization enthalpy at 298.15 K (kcal/mol): -1601.606280916
Atomization free energy at 298.15 K (kcal/mol): -1482.4027887491