Molecule SMILES: OC1C2CN2C1C#C
Rotational constants A, B, C (GHz): 3.23158, 2.07017, 1.61013
Dipole moment mu (Debye): 1.4297
Isotropic polarizability alpha (Bohr^3): 66.43
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2561
Electronic spatial extent r2 (Bohr^2): 820.244
Zero-point vibrational energy (Hartree): 0.117682
Internal energy at 0 K (Hartree): -362.570335
Internal energy at 298.15 K (Hartree): -362.562683
Enthalpy at 298.15 K (Hartree): -362.561739
Free energy at 298.15 K (Hartree): -362.60245
Heat capacity at 298.15 K (cal/mol K): 28.322
Atomization energy at 0 K (kcal/mol): -1467.964434168
Atomization energy at 298.15 K (kcal/mol): -1476.494791514
Atomization enthalpy at 298.15 K (kcal/mol): -1484.792343021
Atomization free energy at 298.15 K (kcal/mol): -1367.73744167