Molecule SMILES: CC12CC1(C#N)C1NC21
Rotational constants A, B, C (GHz): 2.42421, 1.65033, 1.35347
Dipole moment mu (Debye): 5.4309
Isotropic polarizability alpha (Bohr^3): 77.84
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2699
Electronic spatial extent r2 (Bohr^2): 1013.9135
Zero-point vibrational energy (Hartree): 0.136655
Internal energy at 0 K (Hartree): -380.829087
Internal energy at 298.15 K (Hartree): -380.82122
Enthalpy at 298.15 K (Hartree): -380.820276
Free energy at 298.15 K (Hartree): -380.861289
Heat capacity at 298.15 K (cal/mol K): 30.387
Atomization energy at 0 K (kcal/mol): -1714.214653493
Atomization energy at 298.15 K (kcal/mol): -1724.387829401
Atomization enthalpy at 298.15 K (kcal/mol): -1733.870745409
Atomization free energy at 298.15 K (kcal/mol): -1598.1775717401