Molecule SMILES: CN1C2CC1C(=C2)C#N
Rotational constants A, B, C (GHz): 3.96933, 1.14488, 1.06445
Dipole moment mu (Debye): 4.9997
Isotropic polarizability alpha (Bohr^3): 81.67
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): -0.0514
HOMO-LUMO gap (Hartree): 0.1779
Electronic spatial extent r2 (Bohr^2): 1164.9066
Zero-point vibrational energy (Hartree): 0.136992
Internal energy at 0 K (Hartree): -380.826858
Internal energy at 298.15 K (Hartree): -380.819281
Enthalpy at 298.15 K (Hartree): -380.818336
Free energy at 298.15 K (Hartree): -380.858828
Heat capacity at 298.15 K (cal/mol K): 29.583
Atomization energy at 0 K (kcal/mol): -1712.815935932
Atomization energy at 298.15 K (kcal/mol): -1723.1710894501
Atomization enthalpy at 298.15 K (kcal/mol): -1732.653377949
Atomization free energy at 298.15 K (kcal/mol): -1596.6332720911