Molecule SMILES: N=C1OCC1(C#C)C#N
Rotational constants A, B, C (GHz): 1.92269, 1.65697, 1.30578
Dipole moment mu (Debye): 4.1133
Isotropic polarizability alpha (Bohr^3): 69.81
HOMO energy (Hartree): -0.2914
LUMO energy (Hartree): -0.0125
HOMO-LUMO gap (Hartree): 0.2788
Electronic spatial extent r2 (Bohr^2): 1027.6477
Zero-point vibrational energy (Hartree): 0.087764
Internal energy at 0 K (Hartree): -415.565025
Internal energy at 298.15 K (Hartree): -415.556764
Enthalpy at 298.15 K (Hartree): -415.555819
Free energy at 298.15 K (Hartree): -415.598177
Heat capacity at 298.15 K (cal/mol K): 29.664
Atomization energy at 0 K (kcal/mol): -1412.522759
Atomization energy at 298.15 K (kcal/mol): -1418.893857877
Atomization enthalpy at 298.15 K (kcal/mol): -1426.004162356
Atomization free energy at 298.15 K (kcal/mol): -1323.567710669