Molecule SMILES: CC1(C)CC1C(N)C#N
Rotational constants A, B, C (GHz): 2.52789, 1.17276, 0.94593
Dipole moment mu (Debye): 2.5705
Isotropic polarizability alpha (Bohr^3): 83.3
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2904
Electronic spatial extent r2 (Bohr^2): 1331.5285
Zero-point vibrational energy (Hartree): 0.181614
Internal energy at 0 K (Hartree): -383.270876
Internal energy at 298.15 K (Hartree): -383.260656
Enthalpy at 298.15 K (Hartree): -383.259712
Free energy at 298.15 K (Hartree): -383.305926
Heat capacity at 298.15 K (cal/mol K): 37.853
Atomization energy at 0 K (kcal/mol): -1990.755987266
Atomization energy at 298.15 K (kcal/mol): -2003.0068454731
Atomization enthalpy at 298.15 K (kcal/mol): -2014.861745501
Atomization free energy at 298.15 K (kcal/mol): -1849.7641276011