Molecule SMILES: CCC1C2NCC12C#N
Rotational constants A, B, C (GHz): 2.69315, 1.18213, 0.95098
Dipole moment mu (Debye): 3.669
Isotropic polarizability alpha (Bohr^3): 82.14
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 1290.8123
Zero-point vibrational energy (Hartree): 0.160158
Internal energy at 0 K (Hartree): -382.042843
Internal energy at 298.15 K (Hartree): -382.034027
Enthalpy at 298.15 K (Hartree): -382.033083
Free energy at 298.15 K (Hartree): -382.076694
Heat capacity at 298.15 K (cal/mol K): 32.785
Atomization energy at 0 K (kcal/mol): -1848.005847383
Atomization energy at 298.15 K (kcal/mol): -1859.360622738
Atomization enthalpy at 298.15 K (kcal/mol): -1870.029530756
Atomization free energy at 298.15 K (kcal/mol): -1719.632566199