Molecule SMILES: O=CC1C=CCCC1=O
Rotational constants A, B, C (GHz): 2.30923, 1.55047, 1.0415
Dipole moment mu (Debye): 2.645
Isotropic polarizability alpha (Bohr^3): 74.93
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0421
HOMO-LUMO gap (Hartree): 0.2052
Electronic spatial extent r2 (Bohr^2): 1141.0809
Zero-point vibrational energy (Hartree): 0.135508
Internal energy at 0 K (Hartree): -421.867822
Internal energy at 298.15 K (Hartree): -421.859615
Enthalpy at 298.15 K (Hartree): -421.858671
Free energy at 298.15 K (Hartree): -421.901478
Heat capacity at 298.15 K (cal/mol K): 30.175
Atomization energy at 0 K (kcal/mol): -1762.7204716841
Atomization energy at 298.15 K (kcal/mol): -1772.6802945321
Atomization enthalpy at 298.15 K (kcal/mol): -1782.16321054
Atomization free energy at 298.15 K (kcal/mol): -1647.6999545111