Molecule SMILES: CC1C=CC2(CN12)C#C
Rotational constants A, B, C (GHz): 3.9842, 1.21229, 1.07086
Dipole moment mu (Debye): 1.647
Isotropic polarizability alpha (Bohr^3): 84.73
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 1165.3907
Zero-point vibrational energy (Hartree): 0.146816
Internal energy at 0 K (Hartree): -364.758151
Internal energy at 298.15 K (Hartree): -364.749898
Enthalpy at 298.15 K (Hartree): -364.748954
Free energy at 298.15 K (Hartree): -364.790523
Heat capacity at 298.15 K (cal/mol K): 32.564
Atomization energy at 0 K (kcal/mol): -1818.3058464131
Atomization energy at 298.15 K (kcal/mol): -1829.1259841001
Atomization enthalpy at 298.15 K (kcal/mol): -1839.201896113
Atomization free energy at 298.15 K (kcal/mol): -1695.9980672231