Molecule SMILES: OC1(CNC1=N)C#N
Rotational constants A, B, C (GHz): 2.93586, 1.82097, 1.71453
Dipole moment mu (Debye): 5.3542
Isotropic polarizability alpha (Bohr^3): 60.48
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): -0.0093
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 824.4035
Zero-point vibrational energy (Hartree): 0.095346
Internal energy at 0 K (Hartree): -394.771352
Internal energy at 298.15 K (Hartree): -394.763702
Enthalpy at 298.15 K (Hartree): -394.762758
Free energy at 298.15 K (Hartree): -394.803276
Heat capacity at 298.15 K (cal/mol K): 27.553
Atomization energy at 0 K (kcal/mol): -1296.896068133
Atomization energy at 298.15 K (kcal/mol): -1303.6493199911
Atomization enthalpy at 298.15 K (kcal/mol): -1310.760879488
Atomization free energy at 298.15 K (kcal/mol): -1209.30396935