Molecule SMILES: CC(CCC1CC1)C#N
Rotational constants A, B, C (GHz): 3.79841, 0.66254, 0.58963
Dipole moment mu (Debye): 4.1454
Isotropic polarizability alpha (Bohr^3): 87.38
HOMO energy (Hartree): -0.2844
LUMO energy (Hartree): 0.0394
HOMO-LUMO gap (Hartree): 0.3237
Electronic spatial extent r2 (Bohr^2): 1897.5723
Zero-point vibrational energy (Hartree): 0.193629
Internal energy at 0 K (Hartree): -367.224468
Internal energy at 298.15 K (Hartree): -367.214315
Enthalpy at 298.15 K (Hartree): -367.21337
Free energy at 298.15 K (Hartree): -367.26064
Heat capacity at 298.15 K (cal/mol K): 36.765
Atomization energy at 0 K (kcal/mol): -2110.2387209381
Atomization energy at 298.15 K (kcal/mol): -2123.4208025011
Atomization enthalpy at 298.15 K (kcal/mol): -2135.868071025
Atomization free energy at 298.15 K (kcal/mol): -1963.5735524041