Molecule SMILES: CC1=CCC2CC12C#N
Rotational constants A, B, C (GHz): 2.35825, 1.66961, 1.16869
Dipole moment mu (Debye): 4.191
Isotropic polarizability alpha (Bohr^3): 82.67
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.2463
Electronic spatial extent r2 (Bohr^2): 1092.6954
Zero-point vibrational energy (Hartree): 0.148489
Internal energy at 0 K (Hartree): -364.839126
Internal energy at 298.15 K (Hartree): -364.830977
Enthalpy at 298.15 K (Hartree): -364.830032
Free energy at 298.15 K (Hartree): -364.871591
Heat capacity at 298.15 K (cal/mol K): 31.374
Atomization energy at 0 K (kcal/mol): -1869.1183876881
Atomization energy at 298.15 K (kcal/mol): -1880.0037863111
Atomization enthalpy at 298.15 K (kcal/mol): -1890.079070815
Atomization free energy at 298.15 K (kcal/mol): -1746.8689668351