Molecule SMILES: O=C1CC2=CCCC2O1
Rotational constants A, B, C (GHz): 4.06583, 1.29224, 1.05328
Dipole moment mu (Debye): 4.2864
Isotropic polarizability alpha (Bohr^3): 74.82
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0063
HOMO-LUMO gap (Hartree): 0.2453
Electronic spatial extent r2 (Bohr^2): 1115.9739
Zero-point vibrational energy (Hartree): 0.138304
Internal energy at 0 K (Hartree): -421.885561
Internal energy at 298.15 K (Hartree): -421.878517
Enthalpy at 298.15 K (Hartree): -421.877573
Free energy at 298.15 K (Hartree): -421.917201
Heat capacity at 298.15 K (cal/mol K): 27.684
Atomization energy at 0 K (kcal/mol): -1773.8518538351
Atomization energy at 298.15 K (kcal/mol): -1784.54146965
Atomization enthalpy at 298.15 K (kcal/mol): -1794.024385658
Atomization free energy at 298.15 K (kcal/mol): -1657.5662785181