Molecule SMILES: CC12CC1C=CC2C#N
Rotational constants A, B, C (GHz): 2.38886, 1.64022, 1.24073
Dipole moment mu (Debye): 4.1714
Isotropic polarizability alpha (Bohr^3): 80.47
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0037
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1062.9259
Zero-point vibrational energy (Hartree): 0.148461
Internal energy at 0 K (Hartree): -364.829733
Internal energy at 298.15 K (Hartree): -364.821696
Enthalpy at 298.15 K (Hartree): -364.820752
Free energy at 298.15 K (Hartree): -364.862132
Heat capacity at 298.15 K (cal/mol K): 31.19
Atomization energy at 0 K (kcal/mol): -1863.224195651
Atomization energy at 298.15 K (kcal/mol): -1874.1798752821
Atomization enthalpy at 298.15 K (kcal/mol): -1884.255787295
Atomization free energy at 298.15 K (kcal/mol): -1740.933359204