Molecule SMILES: N=C1NC(CO1)C#N
Rotational constants A, B, C (GHz): 4.05, 1.61427, 1.41383
Dipole moment mu (Debye): 3.6249
Isotropic polarizability alpha (Bohr^3): 59.78
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0009
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 869.2326
Zero-point vibrational energy (Hartree): 0.097832
Internal energy at 0 K (Hartree): -394.806673
Internal energy at 298.15 K (Hartree): -394.799852
Enthalpy at 298.15 K (Hartree): -394.798908
Free energy at 298.15 K (Hartree): -394.838091
Heat capacity at 298.15 K (cal/mol K): 24.75
Atomization energy at 0 K (kcal/mol): -1319.060313522
Atomization energy at 298.15 K (kcal/mol): -1326.333770341
Atomization enthalpy at 298.15 K (kcal/mol): -1333.445329838
Atomization free energy at 298.15 K (kcal/mol): -1231.150695185