Molecule SMILES: CC12CC1CC=C2C#N
Rotational constants A, B, C (GHz): 2.63765, 1.51938, 1.11973
Dipole moment mu (Debye): 4.447
Isotropic polarizability alpha (Bohr^3): 83.88
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): -0.0412
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 1113.0714
Zero-point vibrational energy (Hartree): 0.148489
Internal energy at 0 K (Hartree): -364.839105
Internal energy at 298.15 K (Hartree): -364.830992
Enthalpy at 298.15 K (Hartree): -364.830048
Free energy at 298.15 K (Hartree): -364.87153
Heat capacity at 298.15 K (cal/mol K): 31.327
Atomization energy at 0 K (kcal/mol): -1869.1052099991
Atomization energy at 298.15 K (kcal/mol): -1880.0131989461
Atomization enthalpy at 298.15 K (kcal/mol): -1890.089110959
Atomization free energy at 298.15 K (kcal/mol): -1746.8306887861