Molecule SMILES: CC1=CCN(C1)CC#N
Rotational constants A, B, C (GHz): 3.20321, 1.01328, 0.94557
Dipole moment mu (Debye): 3.2947
Isotropic polarizability alpha (Bohr^3): 81.99
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.2398
Electronic spatial extent r2 (Bohr^2): 1330.5269
Zero-point vibrational energy (Hartree): 0.159375
Internal energy at 0 K (Hartree): -382.086899
Internal energy at 298.15 K (Hartree): -382.077861
Enthalpy at 298.15 K (Hartree): -382.076917
Free energy at 298.15 K (Hartree): -382.121158
Heat capacity at 298.15 K (cal/mol K): 32.851
Atomization energy at 0 K (kcal/mol): -1875.6513838871
Atomization energy at 298.15 K (kcal/mol): -1886.866852244
Atomization enthalpy at 298.15 K (kcal/mol): -1897.535760262
Atomization free energy at 298.15 K (kcal/mol): -1747.534126375