Molecule SMILES: CC1(CC=CC1)C#N
Rotational constants A, B, C (GHz): 3.61836, 1.59307, 1.55888
Dipole moment mu (Debye): 4.0524
Isotropic polarizability alpha (Bohr^3): 72.85
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2672
Electronic spatial extent r2 (Bohr^2): 907.2009
Zero-point vibrational energy (Hartree): 0.143083
Internal energy at 0 K (Hartree): -326.760627
Internal energy at 298.15 K (Hartree): -326.753077
Enthalpy at 298.15 K (Hartree): -326.752132
Free energy at 298.15 K (Hartree): -326.792225
Heat capacity at 298.15 K (cal/mol K): 28.775
Atomization energy at 0 K (kcal/mol): -1723.707609645
Atomization energy at 298.15 K (kcal/mol): -1734.0797059061
Atomization enthalpy at 298.15 K (kcal/mol): -1743.562621914
Atomization free energy at 298.15 K (kcal/mol): -1610.041256894