Molecule SMILES: CC1CC(C)C1CC#N
Rotational constants A, B, C (GHz): 2.55249, 1.12376, 0.93482
Dipole moment mu (Debye): 4.0949
Isotropic polarizability alpha (Bohr^3): 85.73
HOMO energy (Hartree): -0.2939
LUMO energy (Hartree): 0.0396
HOMO-LUMO gap (Hartree): 0.3335
Electronic spatial extent r2 (Bohr^2): 1351.21
Zero-point vibrational energy (Hartree): 0.193935
Internal energy at 0 K (Hartree): -367.228079
Internal energy at 298.15 K (Hartree): -367.218295
Enthalpy at 298.15 K (Hartree): -367.21735
Free energy at 298.15 K (Hartree): -367.262857
Heat capacity at 298.15 K (cal/mol K): 36.415
Atomization energy at 0 K (kcal/mol): -2112.504655937
Atomization energy at 298.15 K (kcal/mol): -2125.9182883211
Atomization enthalpy at 298.15 K (kcal/mol): -2138.365556845
Atomization free energy at 298.15 K (kcal/mol): -1964.9647398571