Molecule SMILES: N=C1N2C3CC1(C#N)C23
Rotational constants A, B, C (GHz): 2.82819, 1.73064, 1.30814
Dipole moment mu (Debye): 4.8119
Isotropic polarizability alpha (Bohr^3): 71.72
HOMO energy (Hartree): -0.2775
LUMO energy (Hartree): -0.0088
HOMO-LUMO gap (Hartree): 0.2687
Electronic spatial extent r2 (Bohr^2): 944.9378
Zero-point vibrational energy (Hartree): 0.102157
Internal energy at 0 K (Hartree): -395.674131
Internal energy at 298.15 K (Hartree): -395.667259
Enthalpy at 298.15 K (Hartree): -395.666315
Free energy at 298.15 K (Hartree): -395.705458
Heat capacity at 298.15 K (cal/mol K): 26.549
Atomization energy at 0 K (kcal/mol): -1468.716817459
Atomization energy at 298.15 K (kcal/mol): -1476.848079081
Atomization enthalpy at 298.15 K (kcal/mol): -1484.552007074
Atomization free energy at 298.15 K (kcal/mol): -1371.87900107