Molecule SMILES: OC1CC=C(CC#C)C1
Rotational constants A, B, C (GHz): 2.93452, 1.07211, 0.90003
Dipole moment mu (Debye): 1.6681
Isotropic polarizability alpha (Bohr^3): 82.88
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.2588
Electronic spatial extent r2 (Bohr^2): 1334.4054
Zero-point vibrational energy (Hartree): 0.158198
Internal energy at 0 K (Hartree): -385.869181
Internal energy at 298.15 K (Hartree): -385.860119
Enthalpy at 298.15 K (Hartree): -385.859175
Free energy at 298.15 K (Hartree): -385.903515
Heat capacity at 298.15 K (cal/mol K): 34.28
Atomization energy at 0 K (kcal/mol): -1899.9064892641
Atomization energy at 298.15 K (kcal/mol): -1911.1075249141
Atomization enthalpy at 298.15 K (kcal/mol): -1921.776432932
Atomization free energy at 298.15 K (kcal/mol): -1772.196485093