Molecule SMILES: CCC1=CCCOC1=O
Rotational constants A, B, C (GHz): 2.78486, 1.36107, 0.99074
Dipole moment mu (Debye): 4.38
Isotropic polarizability alpha (Bohr^3): 79.0
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): -0.0409
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 1228.0618
Zero-point vibrational energy (Hartree): 0.160098
Internal energy at 0 K (Hartree): -423.082966
Internal energy at 298.15 K (Hartree): -423.074351
Enthalpy at 298.15 K (Hartree): -423.073407
Free energy at 298.15 K (Hartree): -423.116441
Heat capacity at 298.15 K (cal/mol K): 32.114
Atomization energy at 0 K (kcal/mol): -1897.3826480661
Atomization energy at 298.15 K (kcal/mol): -1908.8635527301
Atomization enthalpy at 298.15 K (kcal/mol): -1919.532460748
Atomization free energy at 298.15 K (kcal/mol): -1768.8775899921