Molecule SMILES: CC1CCC1(C)CC#N
Rotational constants A, B, C (GHz): 3.0266, 1.03485, 0.95289
Dipole moment mu (Debye): 4.1065
Isotropic polarizability alpha (Bohr^3): 86.07
HOMO energy (Hartree): -0.2962
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.3288
Electronic spatial extent r2 (Bohr^2): 1350.1446
Zero-point vibrational energy (Hartree): 0.193349
Internal energy at 0 K (Hartree): -367.232341
Internal energy at 298.15 K (Hartree): -367.222544
Enthalpy at 298.15 K (Hartree): -367.2216
Free energy at 298.15 K (Hartree): -367.266864
Heat capacity at 298.15 K (cal/mol K): 36.902
Atomization energy at 0 K (kcal/mol): -2115.1790992951
Atomization energy at 298.15 K (kcal/mol): -2128.5845740621
Atomization enthalpy at 298.15 K (kcal/mol): -2141.032470095
Atomization free energy at 298.15 K (kcal/mol): -1967.4791684201