Molecule SMILES: O=CCC1CCC1C#C
Rotational constants A, B, C (GHz): 2.63037, 1.05566, 0.83414
Dipole moment mu (Debye): 2.4208
Isotropic polarizability alpha (Bohr^3): 82.68
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1385.8507
Zero-point vibrational energy (Hartree): 0.157109
Internal energy at 0 K (Hartree): -385.855423
Internal energy at 298.15 K (Hartree): -385.846028
Enthalpy at 298.15 K (Hartree): -385.845084
Free energy at 298.15 K (Hartree): -385.890764
Heat capacity at 298.15 K (cal/mol K): 34.031
Atomization energy at 0 K (kcal/mol): -1891.273220442
Atomization energy at 298.15 K (kcal/mol): -1902.2652955951
Atomization enthalpy at 298.15 K (kcal/mol): -1912.934203613
Atomization free energy at 298.15 K (kcal/mol): -1764.1951178341