Molecule SMILES: CC1C2C3NC3C12C#N
Rotational constants A, B, C (GHz): 2.70523, 1.51226, 1.19767
Dipole moment mu (Debye): 4.4556
Isotropic polarizability alpha (Bohr^3): 77.84
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0099
HOMO-LUMO gap (Hartree): 0.2403
Electronic spatial extent r2 (Bohr^2): 1064.7858
Zero-point vibrational energy (Hartree): 0.135988
Internal energy at 0 K (Hartree): -380.794169
Internal energy at 298.15 K (Hartree): -380.786043
Enthalpy at 298.15 K (Hartree): -380.785099
Free energy at 298.15 K (Hartree): -380.827357
Heat capacity at 298.15 K (cal/mol K): 30.662
Atomization energy at 0 K (kcal/mol): -1692.303294231
Atomization energy at 298.15 K (kcal/mol): -1702.3139453081
Atomization enthalpy at 298.15 K (kcal/mol): -1711.796861316
Atomization free energy at 298.15 K (kcal/mol): -1576.884936352