Molecule SMILES: CCC1(CC(C)C1)C#N
Rotational constants A, B, C (GHz): 2.44891, 1.1504, 0.93711
Dipole moment mu (Debye): 3.9839
Isotropic polarizability alpha (Bohr^3): 86.69
HOMO energy (Hartree): -0.2965
LUMO energy (Hartree): 0.0389
HOMO-LUMO gap (Hartree): 0.3354
Electronic spatial extent r2 (Bohr^2): 1381.6584
Zero-point vibrational energy (Hartree): 0.193354
Internal energy at 0 K (Hartree): -367.234553
Internal energy at 298.15 K (Hartree): -367.22461
Enthalpy at 298.15 K (Hartree): -367.223666
Free energy at 298.15 K (Hartree): -367.269377
Heat capacity at 298.15 K (cal/mol K): 36.976
Atomization energy at 0 K (kcal/mol): -2116.5671492031
Atomization energy at 298.15 K (kcal/mol): -2129.8810076561
Atomization enthalpy at 298.15 K (kcal/mol): -2142.328903689
Atomization free energy at 298.15 K (kcal/mol): -1969.0560985371