Molecule SMILES: ON=C1CC2C(C#C)C12
Rotational constants A, B, C (GHz): 2.72159, 1.28679, 1.06463
Dipole moment mu (Debye): 1.1778
Isotropic polarizability alpha (Bohr^3): 79.18
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.2409
Electronic spatial extent r2 (Bohr^2): 1151.3144
Zero-point vibrational energy (Hartree): 0.122637
Internal energy at 0 K (Hartree): -400.638697
Internal energy at 298.15 K (Hartree): -400.630424
Enthalpy at 298.15 K (Hartree): -400.629479
Free energy at 298.15 K (Hartree): -400.671605
Heat capacity at 298.15 K (cal/mol K): 31.767
Atomization energy at 0 K (kcal/mol): -1607.014153478
Atomization energy at 298.15 K (kcal/mol): -1616.0440079881
Atomization enthalpy at 298.15 K (kcal/mol): -1624.933300482
Atomization free energy at 298.15 K (kcal/mol): -1498.157657212