Molecule SMILES: ON=C1C2CN2C1C#C
Rotational constants A, B, C (GHz): 2.13316, 1.75626, 1.08014
Dipole moment mu (Debye): 1.014
Isotropic polarizability alpha (Bohr^3): 75.93
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): -0.0056
HOMO-LUMO gap (Hartree): 0.231
Electronic spatial extent r2 (Bohr^2): 1085.7755
Zero-point vibrational energy (Hartree): 0.110883
Internal energy at 0 K (Hartree): -416.671424
Internal energy at 298.15 K (Hartree): -416.663237
Enthalpy at 298.15 K (Hartree): -416.662293
Free energy at 298.15 K (Hartree): -416.704198
Heat capacity at 298.15 K (cal/mol K): 30.929
Atomization energy at 0 K (kcal/mol): -1478.946469177
Atomization energy at 298.15 K (kcal/mol): -1487.141109208
Atomization enthalpy at 298.15 K (kcal/mol): -1495.438033206
Atomization free energy at 298.15 K (kcal/mol): -1376.3832606721