Molecule SMILES: CC12CC1C1(CN21)C#C
Rotational constants A, B, C (GHz): 3.30575, 1.25886, 1.20202
Dipole moment mu (Debye): 1.5047
Isotropic polarizability alpha (Bohr^3): 84.08
HOMO energy (Hartree): -0.2179
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2369
Electronic spatial extent r2 (Bohr^2): 1125.1755
Zero-point vibrational energy (Hartree): 0.145569
Internal energy at 0 K (Hartree): -364.696599
Internal energy at 298.15 K (Hartree): -364.688271
Enthalpy at 298.15 K (Hartree): -364.687326
Free energy at 298.15 K (Hartree): -364.729
Heat capacity at 298.15 K (cal/mol K): 33.152
Atomization energy at 0 K (kcal/mol): -1779.6814124451
Atomization energy at 298.15 K (kcal/mol): -1790.4544869571
Atomization enthalpy at 298.15 K (kcal/mol): -1800.529771461
Atomization free energy at 298.15 K (kcal/mol): -1657.3918310161