Molecule SMILES: CN1CC2NC2C1C#N
Rotational constants A, B, C (GHz): 2.3709, 1.70547, 1.11209
Dipole moment mu (Debye): 5.3526
Isotropic polarizability alpha (Bohr^3): 76.74
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.2559
Electronic spatial extent r2 (Bohr^2): 1097.1133
Zero-point vibrational energy (Hartree): 0.149091
Internal energy at 0 K (Hartree): -398.107107
Internal energy at 298.15 K (Hartree): -398.098968
Enthalpy at 298.15 K (Hartree): -398.098024
Free energy at 298.15 K (Hartree): -398.139839
Heat capacity at 298.15 K (cal/mol K): 30.688
Atomization energy at 0 K (kcal/mol): -1739.727914415
Atomization energy at 298.15 K (kcal/mol): -1750.6183331101
Atomization enthalpy at 298.15 K (kcal/mol): -1760.694245123
Atomization free energy at 298.15 K (kcal/mol): -1617.029824627