Molecule SMILES: OC1C=CCCOC1=O
Rotational constants A, B, C (GHz): 2.1047, 1.79609, 1.30654
Dipole moment mu (Debye): 3.6945
Isotropic polarizability alpha (Bohr^3): 69.67
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.2348
Electronic spatial extent r2 (Bohr^2): 1027.734
Zero-point vibrational energy (Hartree): 0.136515
Internal energy at 0 K (Hartree): -458.978518
Internal energy at 298.15 K (Hartree): -458.970289
Enthalpy at 298.15 K (Hartree): -458.969344
Free energy at 298.15 K (Hartree): -459.011645
Heat capacity at 298.15 K (cal/mol K): 30.729
Atomization energy at 0 K (kcal/mol): -1695.5073551851
Atomization energy at 298.15 K (kcal/mol): -1705.452745326
Atomization enthalpy at 298.15 K (kcal/mol): -1714.935033825
Atomization free energy at 298.15 K (kcal/mol): -1579.898862079