Molecule SMILES: CC1CC(C)C1(C)C#N
Rotational constants A, B, C (GHz): 1.71625, 1.62544, 1.12788
Dipole moment mu (Debye): 4.1443
Isotropic polarizability alpha (Bohr^3): 86.51
HOMO energy (Hartree): -0.2923
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.3268
Electronic spatial extent r2 (Bohr^2): 1240.4082
Zero-point vibrational energy (Hartree): 0.1933
Internal energy at 0 K (Hartree): -367.235662
Internal energy at 298.15 K (Hartree): -367.225728
Enthalpy at 298.15 K (Hartree): -367.224784
Free energy at 298.15 K (Hartree): -367.269779
Heat capacity at 298.15 K (cal/mol K): 37.636
Atomization energy at 0 K (kcal/mol): -2117.2630566841
Atomization energy at 298.15 K (kcal/mol): -2130.5825627181
Atomization enthalpy at 298.15 K (kcal/mol): -2143.030458751
Atomization free energy at 298.15 K (kcal/mol): -1969.3083571551