Molecule SMILES: O=C1C2CN2C1C#N
Rotational constants A, B, C (GHz): 3.25546, 2.10665, 1.49045
Dipole moment mu (Debye): 3.5716
Isotropic polarizability alpha (Bohr^3): 60.09
HOMO energy (Hartree): -0.2727
LUMO energy (Hartree): -0.0531
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 801.3284
Zero-point vibrational energy (Hartree): 0.083977
Internal energy at 0 K (Hartree): -377.494337
Internal energy at 298.15 K (Hartree): -377.487818
Enthalpy at 298.15 K (Hartree): -377.486874
Free energy at 298.15 K (Hartree): -377.525243
Heat capacity at 298.15 K (cal/mol K): 23.766
Atomization energy at 0 K (kcal/mol): -1272.013453756
Atomization energy at 298.15 K (kcal/mol): -1278.5884930581
Atomization enthalpy at 298.15 K (kcal/mol): -1285.10705655
Atomization free energy at 298.15 K (kcal/mol): -1190.776138616