Molecule SMILES: CC1CC(C)(CC#N)C1
Rotational constants A, B, C (GHz): 3.23531, 0.93335, 0.86698
Dipole moment mu (Debye): 4.0619
Isotropic polarizability alpha (Bohr^3): 86.48
HOMO energy (Hartree): -0.2953
LUMO energy (Hartree): 0.0333
HOMO-LUMO gap (Hartree): 0.3286
Electronic spatial extent r2 (Bohr^2): 1448.4323
Zero-point vibrational energy (Hartree): 0.193237
Internal energy at 0 K (Hartree): -367.234037
Internal energy at 298.15 K (Hartree): -367.224227
Enthalpy at 298.15 K (Hartree): -367.223283
Free energy at 298.15 K (Hartree): -367.268766
Heat capacity at 298.15 K (cal/mol K): 36.884
Atomization energy at 0 K (kcal/mol): -2116.2433545591
Atomization energy at 298.15 K (kcal/mol): -2129.6406717091
Atomization enthalpy at 298.15 K (kcal/mol): -2142.088567742
Atomization free energy at 298.15 K (kcal/mol): -1968.6726905381