Molecule SMILES: CC1C(C)C1CC#N
Rotational constants A, B, C (GHz): 3.48614, 1.28461, 1.11587
Dipole moment mu (Debye): 4.166
Isotropic polarizability alpha (Bohr^3): 75.57
HOMO energy (Hartree): -0.2791
LUMO energy (Hartree): 0.0396
HOMO-LUMO gap (Hartree): 0.3188
Electronic spatial extent r2 (Bohr^2): 1129.0615
Zero-point vibrational energy (Hartree): 0.164831
Internal energy at 0 K (Hartree): -327.936291
Internal energy at 298.15 K (Hartree): -327.927234
Enthalpy at 298.15 K (Hartree): -327.92629
Free energy at 298.15 K (Hartree): -327.970262
Heat capacity at 298.15 K (cal/mol K): 32.548
Atomization energy at 0 K (kcal/mol): -1833.595730707
Atomization energy at 298.15 K (kcal/mol): -1844.7992763931
Atomization enthalpy at 298.15 K (kcal/mol): -1855.46881192
Atomization free energy at 298.15 K (kcal/mol): -1708.0474950411