Molecule SMILES: CCC1=CCCC1O
Rotational constants A, B, C (GHz): 3.06355, 1.6663, 1.2176
Dipole moment mu (Debye): 1.2721
Isotropic polarizability alpha (Bohr^3): 77.49
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0281
HOMO-LUMO gap (Hartree): 0.2575
Electronic spatial extent r2 (Bohr^2): 1061.4645
Zero-point vibrational energy (Hartree): 0.177344
Internal energy at 0 K (Hartree): -349.023997
Internal energy at 298.15 K (Hartree): -349.01536
Enthalpy at 298.15 K (Hartree): -349.014416
Free energy at 298.15 K (Hartree): -349.05727
Heat capacity at 298.15 K (cal/mol K): 32.123
Atomization energy at 0 K (kcal/mol): -1900.5603536421
Atomization energy at 298.15 K (kcal/mol): -1912.9160058521
Atomization enthalpy at 298.15 K (kcal/mol): -1924.178537384
Atomization free energy at 298.15 K (kcal/mol): -1767.9407190551