Molecule SMILES: CC1=CCCCOC1=O
Rotational constants A, B, C (GHz): 2.41933, 1.58402, 1.03985
Dipole moment mu (Debye): 4.6208
Isotropic polarizability alpha (Bohr^3): 79.48
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 1172.6598
Zero-point vibrational energy (Hartree): 0.160161
Internal energy at 0 K (Hartree): -423.073828
Internal energy at 298.15 K (Hartree): -423.065311
Enthalpy at 298.15 K (Hartree): -423.064367
Free energy at 298.15 K (Hartree): -423.107155
Heat capacity at 298.15 K (cal/mol K): 31.998
Atomization energy at 0 K (kcal/mol): -1891.6484708241
Atomization energy at 298.15 K (kcal/mol): -1903.1908713701
Atomization enthalpy at 298.15 K (kcal/mol): -1913.859779388
Atomization free energy at 298.15 K (kcal/mol): -1763.0505414181