Molecule SMILES: O=C1OCC2CC2C1=O
Rotational constants A, B, C (GHz): 2.50484, 1.82576, 1.28036
Dipole moment mu (Debye): 5.9108
Isotropic polarizability alpha (Bohr^3): 66.23
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): -0.0683
HOMO-LUMO gap (Hartree): 0.185
Electronic spatial extent r2 (Bohr^2): 969.8745
Zero-point vibrational energy (Hartree): 0.113598
Internal energy at 0 K (Hartree): -457.796634
Internal energy at 298.15 K (Hartree): -457.789383
Enthalpy at 298.15 K (Hartree): -457.788439
Free energy at 298.15 K (Hartree): -457.828583
Heat capacity at 298.15 K (cal/mol K): 27.507
Atomization energy at 0 K (kcal/mol): -1581.7161281431
Atomization energy at 298.15 K (kcal/mol): -1590.4981165981
Atomization enthalpy at 298.15 K (kcal/mol): -1598.795040596
Atomization free energy at 298.15 K (kcal/mol): -1478.7393912071