Molecule SMILES: O=C1C2CC2C1C#C
Rotational constants A, B, C (GHz): 3.15298, 2.02424, 1.44892
Dipole moment mu (Debye): 3.1826
Isotropic polarizability alpha (Bohr^3): 68.36
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 855.907
Zero-point vibrational energy (Hartree): 0.106103
Internal energy at 0 K (Hartree): -345.356661
Internal energy at 298.15 K (Hartree): -345.349608
Enthalpy at 298.15 K (Hartree): -345.348664
Free energy at 298.15 K (Hartree): -345.387967
Heat capacity at 298.15 K (cal/mol K): 26.736
Atomization energy at 0 K (kcal/mol): -1482.82886736
Atomization energy at 298.15 K (kcal/mol): -1490.847177362
Atomization enthalpy at 298.15 K (kcal/mol): -1498.551732864
Atomization free energy at 298.15 K (kcal/mol): -1389.0878078861