Molecule SMILES: CC1C2CNC(C#N)C12
Rotational constants A, B, C (GHz): 2.54944, 1.49148, 1.23471
Dipole moment mu (Debye): 4.5672
Isotropic polarizability alpha (Bohr^3): 79
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.2722
Electronic spatial extent r2 (Bohr^2): 1086.1763
Zero-point vibrational energy (Hartree): 0.161382
Internal energy at 0 K (Hartree): -382.071724
Internal energy at 298.15 K (Hartree): -382.063431
Enthalpy at 298.15 K (Hartree): -382.062487
Free energy at 298.15 K (Hartree): -382.104539
Heat capacity at 298.15 K (cal/mol K): 31.683
Atomization energy at 0 K (kcal/mol): -1866.1289348121
Atomization energy at 298.15 K (kcal/mol): -1877.811897374
Atomization enthalpy at 298.15 K (kcal/mol): -1888.480805392
Atomization free energy at 298.15 K (kcal/mol): -1737.105554304