Molecule SMILES: CC1N2CC2C=C1C#N
Rotational constants A, B, C (GHz): 3.13069, 1.4036, 1.07453
Dipole moment mu (Debye): 3.5635
Isotropic polarizability alpha (Bohr^3): 80.96
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0518
HOMO-LUMO gap (Hartree): 0.1905
Electronic spatial extent r2 (Bohr^2): 1107.4345
Zero-point vibrational energy (Hartree): 0.137192
Internal energy at 0 K (Hartree): -380.871653
Internal energy at 298.15 K (Hartree): -380.863815
Enthalpy at 298.15 K (Hartree): -380.862871
Free energy at 298.15 K (Hartree): -380.903945
Heat capacity at 298.15 K (cal/mol K): 30.002
Atomization energy at 0 K (kcal/mol): -1740.925201587
Atomization energy at 298.15 K (kcal/mol): -1751.1165752561
Atomization enthalpy at 298.15 K (kcal/mol): -1760.599491264
Atomization free energy at 298.15 K (kcal/mol): -1624.9445956441