Molecule SMILES: OC1(CCCC=C1)C#C
Rotational constants A, B, C (GHz): 2.47189, 1.34126, 1.26291
Dipole moment mu (Debye): 1.1823
Isotropic polarizability alpha (Bohr^3): 83.12
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2544
Electronic spatial extent r2 (Bohr^2): 1129.2619
Zero-point vibrational energy (Hartree): 0.158701
Internal energy at 0 K (Hartree): -385.869087
Internal energy at 298.15 K (Hartree): -385.860299
Enthalpy at 298.15 K (Hartree): -385.859355
Free energy at 298.15 K (Hartree): -385.902096
Heat capacity at 298.15 K (cal/mol K): 34.408
Atomization energy at 0 K (kcal/mol): -1899.847503418
Atomization energy at 298.15 K (kcal/mol): -1911.2204765341
Atomization enthalpy at 298.15 K (kcal/mol): -1921.889384552
Atomization free energy at 298.15 K (kcal/mol): -1771.306049822