Molecule SMILES: OCC1CCC(=C1)C#C
Rotational constants A, B, C (GHz): 3.34243, 0.93147, 0.75736
Dipole moment mu (Debye): 1.8273
Isotropic polarizability alpha (Bohr^3): 88.82
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): -0.0135
HOMO-LUMO gap (Hartree): 0.209
Electronic spatial extent r2 (Bohr^2): 1486.0137
Zero-point vibrational energy (Hartree): 0.158545
Internal energy at 0 K (Hartree): -385.871784
Internal energy at 298.15 K (Hartree): -385.862555
Enthalpy at 298.15 K (Hartree): -385.86161
Free energy at 298.15 K (Hartree): -385.906021
Heat capacity at 298.15 K (cal/mol K): 34.376
Atomization energy at 0 K (kcal/mol): -1901.539895191
Atomization energy at 298.15 K (kcal/mol): -1912.6361368381
Atomization enthalpy at 298.15 K (kcal/mol): -1923.304417347
Atomization free energy at 298.15 K (kcal/mol): -1773.7690226471