Molecule SMILES: NC12CC1(OC2=N)C#N
Rotational constants A, B, C (GHz): 2.78407, 1.41741, 1.17943
Dipole moment mu (Debye): 3.7651
Isotropic polarizability alpha (Bohr^3): 70.74
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): -0.026
HOMO-LUMO gap (Hartree): 0.2331
Electronic spatial extent r2 (Bohr^2): 1045.6512
Zero-point vibrational energy (Hartree): 0.100936
Internal energy at 0 K (Hartree): -432.839174
Internal energy at 298.15 K (Hartree): -432.83123
Enthalpy at 298.15 K (Hartree): -432.830286
Free energy at 298.15 K (Hartree): -432.871653
Heat capacity at 298.15 K (cal/mol K): 29.812
Atomization energy at 0 K (kcal/mol): -1435.6069325831
Atomization energy at 298.15 K (kcal/mol): -1443.064877048
Atomization enthalpy at 298.15 K (kcal/mol): -1450.768805041
Atomization free energy at 298.15 K (kcal/mol): -1339.23598289