Molecule SMILES: CC12CC3NC1(C#N)C23
Rotational constants A, B, C (GHz): 2.76036, 1.70479, 1.2296
Dipole moment mu (Debye): 4.4791
Isotropic polarizability alpha (Bohr^3): 77.88
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2428
Electronic spatial extent r2 (Bohr^2): 1018.4725
Zero-point vibrational energy (Hartree): 0.136974
Internal energy at 0 K (Hartree): -380.817649
Internal energy at 298.15 K (Hartree): -380.810021
Enthalpy at 298.15 K (Hartree): -380.809076
Free energy at 298.15 K (Hartree): -380.849517
Heat capacity at 298.15 K (cal/mol K): 29.84
Atomization energy at 0 K (kcal/mol): -1707.0372055511
Atomization energy at 298.15 K (kcal/mol): -1717.3603561101
Atomization enthalpy at 298.15 K (kcal/mol): -1726.842644609
Atomization free energy at 298.15 K (kcal/mol): -1590.790535792