Molecule SMILES: CC1(CN1)C1NC1C#N
Rotational constants A, B, C (GHz): 2.73126, 1.22615, 1.08364
Dipole moment mu (Debye): 3.1285
Isotropic polarizability alpha (Bohr^3): 76.61
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.2671
Electronic spatial extent r2 (Bohr^2): 1178.8439
Zero-point vibrational energy (Hartree): 0.14796
Internal energy at 0 K (Hartree): -398.086861
Internal energy at 298.15 K (Hartree): -398.078088
Enthalpy at 298.15 K (Hartree): -398.077144
Free energy at 298.15 K (Hartree): -398.120759
Heat capacity at 298.15 K (cal/mol K): 32.663
Atomization energy at 0 K (kcal/mol): -1727.023367201
Atomization energy at 298.15 K (kcal/mol): -1737.51594519
Atomization enthalpy at 298.15 K (kcal/mol): -1747.591857203
Atomization free energy at 298.15 K (kcal/mol): -1605.056952907