Molecule SMILES: CC12CC1(C)C(C2)C#N
Rotational constants A, B, C (GHz): 2.83031, 1.26576, 1.06793
Dipole moment mu (Debye): 4.467
Isotropic polarizability alpha (Bohr^3): 84.17
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): 0.0323
HOMO-LUMO gap (Hartree): 0.2939
Electronic spatial extent r2 (Bohr^2): 1210.7824
Zero-point vibrational energy (Hartree): 0.170232
Internal energy at 0 K (Hartree): -366.016604
Internal energy at 298.15 K (Hartree): -366.007409
Enthalpy at 298.15 K (Hartree): -366.006465
Free energy at 298.15 K (Hartree): -366.050187
Heat capacity at 298.15 K (cal/mol K): 34.683
Atomization energy at 0 K (kcal/mol): -1980.144810076
Atomization energy at 298.15 K (kcal/mol): -1992.1509397731
Atomization enthalpy at 298.15 K (kcal/mol): -2003.412843796
Atomization free energy at 298.15 K (kcal/mol): -1845.2259825131