Molecule SMILES: O=CCCC1OC1C#C
Rotational constants A, B, C (GHz): 3.54515, 0.73237, 0.64547
Dipole moment mu (Debye): 2.7009
Isotropic polarizability alpha (Bohr^3): 76.44
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 1666.2
Zero-point vibrational energy (Hartree): 0.13224
Internal energy at 0 K (Hartree): -421.776015
Internal energy at 298.15 K (Hartree): -421.766468
Enthalpy at 298.15 K (Hartree): -421.765524
Free energy at 298.15 K (Hartree): -421.812037
Heat capacity at 298.15 K (cal/mol K): 33.296
Atomization energy at 0 K (kcal/mol): -1705.110752921
Atomization energy at 298.15 K (kcal/mol): -1714.2297137091
Atomization enthalpy at 298.15 K (kcal/mol): -1723.712629717
Atomization free energy at 298.15 K (kcal/mol): -1591.574922042