Molecule SMILES: N=C1CC(=CCO1)C#C
Rotational constants A, B, C (GHz): 3.24888, 1.19353, 0.9045
Dipole moment mu (Debye): 3.0591
Isotropic polarizability alpha (Bohr^3): 82.2
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0348
HOMO-LUMO gap (Hartree): 0.2086
Electronic spatial extent r2 (Bohr^2): 1237.4721
Zero-point vibrational energy (Hartree): 0.124019
Internal energy at 0 K (Hartree): -400.735344
Internal energy at 298.15 K (Hartree): -400.727005
Enthalpy at 298.15 K (Hartree): -400.726061
Free energy at 298.15 K (Hartree): -400.769088
Heat capacity at 298.15 K (cal/mol K): 30.824
Atomization energy at 0 K (kcal/mol): -1667.661015801
Atomization energy at 298.15 K (kcal/mol): -1676.6494547171
Atomization enthalpy at 298.15 K (kcal/mol): -1685.53937472
Atomization free energy at 298.15 K (kcal/mol): -1559.329117059