Molecule SMILES: N=C1OC2CNC12C#N
Rotational constants A, B, C (GHz): 2.26677, 1.83878, 1.26336
Dipole moment mu (Debye): 4.3859
Isotropic polarizability alpha (Bohr^3): 68.09
HOMO energy (Hartree): -0.2645
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.2402
Electronic spatial extent r2 (Bohr^2): 983.1702
Zero-point vibrational energy (Hartree): 0.101886
Internal energy at 0 K (Hartree): -432.832658
Internal energy at 298.15 K (Hartree): -432.825262
Enthalpy at 298.15 K (Hartree): -432.824318
Free energy at 298.15 K (Hartree): -432.8647
Heat capacity at 298.15 K (cal/mol K): 27.63
Atomization energy at 0 K (kcal/mol): -1431.518083939
Atomization energy at 298.15 K (kcal/mol): -1439.319903336
Atomization enthalpy at 298.15 K (kcal/mol): -1447.023831329
Atomization free energy at 298.15 K (kcal/mol): -1334.8729128131