Molecule SMILES: CC1C2C1C1(CN21)C#N
Rotational constants A, B, C (GHz): 4.00396, 1.14147, 1.00762
Dipole moment mu (Debye): 4.8979
Isotropic polarizability alpha (Bohr^3): 78.11
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0048
HOMO-LUMO gap (Hartree): 0.2409
Electronic spatial extent r2 (Bohr^2): 1196.3295
Zero-point vibrational energy (Hartree): 0.135837
Internal energy at 0 K (Hartree): -380.795554
Internal energy at 298.15 K (Hartree): -380.787664
Enthalpy at 298.15 K (Hartree): -380.78672
Free energy at 298.15 K (Hartree): -380.827753
Heat capacity at 298.15 K (cal/mol K): 30.539
Atomization energy at 0 K (kcal/mol): -1693.172394196
Atomization energy at 298.15 K (kcal/mol): -1703.3311373971
Atomization enthalpy at 298.15 K (kcal/mol): -1712.814053405
Atomization free energy at 298.15 K (kcal/mol): -1577.1334299161