Molecule SMILES: CC1CCC11CC1C#N
Rotational constants A, B, C (GHz): 2.55418, 1.29814, 1.07316
Dipole moment mu (Debye): 4.2366
Isotropic polarizability alpha (Bohr^3): 84.09
HOMO energy (Hartree): -0.2739
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.3048
Electronic spatial extent r2 (Bohr^2): 1209.7443
Zero-point vibrational energy (Hartree): 0.170908
Internal energy at 0 K (Hartree): -366.013104
Internal energy at 298.15 K (Hartree): -366.004186
Enthalpy at 298.15 K (Hartree): -366.003242
Free energy at 298.15 K (Hartree): -366.046894
Heat capacity at 298.15 K (cal/mol K): 33.714
Atomization energy at 0 K (kcal/mol): -1977.9485285761
Atomization energy at 298.15 K (kcal/mol): -1990.1284782661
Atomization enthalpy at 298.15 K (kcal/mol): -2001.390382289
Atomization free energy at 298.15 K (kcal/mol): -1843.1595953761