Molecule SMILES: O=C1OCC2CC2C=C1
Rotational constants A, B, C (GHz): 2.96963, 1.56505, 1.23786
Dipole moment mu (Debye): 4.9479
Isotropic polarizability alpha (Bohr^3): 75.48
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): -0.0425
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 1021.2327
Zero-point vibrational energy (Hartree): 0.138174
Internal energy at 0 K (Hartree): -421.850672
Internal energy at 298.15 K (Hartree): -421.843442
Enthalpy at 298.15 K (Hartree): -421.842498
Free energy at 298.15 K (Hartree): -421.882389
Heat capacity at 298.15 K (cal/mol K): 28.5
Atomization energy at 0 K (kcal/mol): -1751.958692334
Atomization energy at 298.15 K (kcal/mol): -1762.531591475
Atomization enthalpy at 298.15 K (kcal/mol): -1772.014507483
Atomization free energy at 298.15 K (kcal/mol): -1635.72143521