Molecule SMILES: OC1CC(CC#C)C=C1
Rotational constants A, B, C (GHz): 4.80154, 0.82576, 0.75209
Dipole moment mu (Debye): 1.0282
Isotropic polarizability alpha (Bohr^3): 83.24
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2573
Electronic spatial extent r2 (Bohr^2): 1498.5688
Zero-point vibrational energy (Hartree): 0.158434
Internal energy at 0 K (Hartree): -385.865299
Internal energy at 298.15 K (Hartree): -385.85626
Enthalpy at 298.15 K (Hartree): -385.855316
Free energy at 298.15 K (Hartree): -385.899595
Heat capacity at 298.15 K (cal/mol K): 34.17
Atomization energy at 0 K (kcal/mol): -1897.470499326
Atomization energy at 298.15 K (kcal/mol): -1908.685967683
Atomization enthalpy at 298.15 K (kcal/mol): -1919.354875701
Atomization free energy at 298.15 K (kcal/mol): -1769.7366498131