Molecule SMILES: CC1CC1C(C)(C)C#N
Rotational constants A, B, C (GHz): 2.05733, 1.3677, 1.21881
Dipole moment mu (Debye): 3.7415
Isotropic polarizability alpha (Bohr^3): 85.82
HOMO energy (Hartree): -0.2787
LUMO energy (Hartree): 0.0393
HOMO-LUMO gap (Hartree): 0.318
Electronic spatial extent r2 (Bohr^2): 1220.161
Zero-point vibrational energy (Hartree): 0.19261
Internal energy at 0 K (Hartree): -367.225494
Internal energy at 298.15 K (Hartree): -367.215254
Enthalpy at 298.15 K (Hartree): -367.21431
Free energy at 298.15 K (Hartree): -367.260015
Heat capacity at 298.15 K (cal/mol K): 38.451
Atomization energy at 0 K (kcal/mol): -2110.8825451721
Atomization energy at 298.15 K (kcal/mol): -2124.0100334521
Atomization enthalpy at 298.15 K (kcal/mol): -2136.457929485
Atomization free energy at 298.15 K (kcal/mol): -1963.1813592791