Molecule SMILES: CCC1(C#N)C2CC1N2
Rotational constants A, B, C (GHz): 2.28968, 1.67977, 1.15219
Dipole moment mu (Debye): 3.7387
Isotropic polarizability alpha (Bohr^3): 79.75
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2738
Electronic spatial extent r2 (Bohr^2): 1111.3478
Zero-point vibrational energy (Hartree): 0.160224
Internal energy at 0 K (Hartree): -382.013548
Internal energy at 298.15 K (Hartree): -382.005164
Enthalpy at 298.15 K (Hartree): -382.00422
Free energy at 298.15 K (Hartree): -382.046642
Heat capacity at 298.15 K (cal/mol K): 32.015
Atomization energy at 0 K (kcal/mol): -1829.622971228
Atomization energy at 298.15 K (kcal/mol): -1841.248830471
Atomization enthalpy at 298.15 K (kcal/mol): -1851.917738489
Atomization free energy at 298.15 K (kcal/mol): -1700.7746657311