Molecule SMILES: CC12CC3(C#N)C1NC23
Rotational constants A, B, C (GHz): 3.92233, 1.3169, 1.12286
Dipole moment mu (Debye): 3.5731
Isotropic polarizability alpha (Bohr^3): 78.69
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 1087.9226
Zero-point vibrational energy (Hartree): 0.136536
Internal energy at 0 K (Hartree): -380.798967
Internal energy at 298.15 K (Hartree): -380.791309
Enthalpy at 298.15 K (Hartree): -380.790364
Free energy at 298.15 K (Hartree): -380.830894
Heat capacity at 298.15 K (cal/mol K): 29.798
Atomization energy at 0 K (kcal/mol): -1695.314082413
Atomization energy at 298.15 K (kcal/mol): -1705.6184077021
Atomization enthalpy at 298.15 K (kcal/mol): -1715.100696201
Atomization free energy at 298.15 K (kcal/mol): -1579.1044356851