Molecule SMILES: CC1CN2C1C2(C)C#N
Rotational constants A, B, C (GHz): 3.58937, 1.09968, 1.00604
Dipole moment mu (Debye): 5.3384
Isotropic polarizability alpha (Bohr^3): 80.98
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0241
HOMO-LUMO gap (Hartree): 0.2757
Electronic spatial extent r2 (Bohr^2): 1252.0925
Zero-point vibrational energy (Hartree): 0.158797
Internal energy at 0 K (Hartree): -382.041032
Internal energy at 298.15 K (Hartree): -382.032209
Enthalpy at 298.15 K (Hartree): -382.031265
Free energy at 298.15 K (Hartree): -382.074148
Heat capacity at 298.15 K (cal/mol K): 33.433
Atomization energy at 0 K (kcal/mol): -1846.869428584
Atomization energy at 298.15 K (kcal/mol): -1858.2198113761
Atomization enthalpy at 298.15 K (kcal/mol): -1868.888719394
Atomization free energy at 298.15 K (kcal/mol): -1718.034928285