Molecule SMILES: CN1C2CC1(C=C2)C#N
Rotational constants A, B, C (GHz): 2.65842, 1.72386, 1.29562
Dipole moment mu (Debye): 4.0796
Isotropic polarizability alpha (Bohr^3): 77.62
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): -0.0131
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 1000.1917
Zero-point vibrational energy (Hartree): 0.136372
Internal energy at 0 K (Hartree): -380.81907
Internal energy at 298.15 K (Hartree): -380.811464
Enthalpy at 298.15 K (Hartree): -380.810519
Free energy at 298.15 K (Hartree): -380.850797
Heat capacity at 298.15 K (cal/mol K): 30.178
Atomization energy at 0 K (kcal/mol): -1707.92889584
Atomization energy at 298.15 K (kcal/mol): -1718.2658515971
Atomization enthalpy at 298.15 K (kcal/mol): -1727.748140096
Atomization free energy at 298.15 K (kcal/mol): -1591.593747312