Molecule SMILES: CC(CC1CCC1)C#N
Rotational constants A, B, C (GHz): 4.00307, 0.77498, 0.68141
Dipole moment mu (Debye): 4.2336
Isotropic polarizability alpha (Bohr^3): 87.11
HOMO energy (Hartree): -0.2991
LUMO energy (Hartree): 0.0388
HOMO-LUMO gap (Hartree): 0.3379
Electronic spatial extent r2 (Bohr^2): 1667.6128
Zero-point vibrational energy (Hartree): 0.194282
Internal energy at 0 K (Hartree): -367.226248
Internal energy at 298.15 K (Hartree): -367.216495
Enthalpy at 298.15 K (Hartree): -367.215551
Free energy at 298.15 K (Hartree): -367.261689
Heat capacity at 298.15 K (cal/mol K): 35.738
Atomization energy at 0 K (kcal/mol): -2111.3556869581
Atomization energy at 298.15 K (kcal/mol): -2124.7887721211
Atomization enthalpy at 298.15 K (kcal/mol): -2137.236668154
Atomization free energy at 298.15 K (kcal/mol): -1964.2318093451