Molecule SMILES: CN=C1OC(C=C1)C#C
Rotational constants A, B, C (GHz): 3.35546, 1.13579, 0.91963
Dipole moment mu (Debye): 2.4154
Isotropic polarizability alpha (Bohr^3): 82.54
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0323
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 1266.4087
Zero-point vibrational energy (Hartree): 0.12283
Internal energy at 0 K (Hartree): -400.726465
Internal energy at 298.15 K (Hartree): -400.71776
Enthalpy at 298.15 K (Hartree): -400.716816
Free energy at 298.15 K (Hartree): -400.760785
Heat capacity at 298.15 K (cal/mol K): 31.342
Atomization energy at 0 K (kcal/mol): -1662.08936339
Atomization energy at 298.15 K (kcal/mol): -1670.848134012
Atomization enthalpy at 298.15 K (kcal/mol): -1679.738054015
Atomization free energy at 298.15 K (kcal/mol): -1554.118909832