Molecule SMILES: OC1(CCC11CC1)C#N
Rotational constants A, B, C (GHz): 2.26781, 1.48272, 1.37937
Dipole moment mu (Debye): 3.0654
Isotropic polarizability alpha (Bohr^3): 76.47
HOMO energy (Hartree): -0.2794
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2912
Electronic spatial extent r2 (Bohr^2): 1062.7872
Zero-point vibrational energy (Hartree): 0.1467
Internal energy at 0 K (Hartree): -401.934406
Internal energy at 298.15 K (Hartree): -401.925665
Enthalpy at 298.15 K (Hartree): -401.924721
Free energy at 298.15 K (Hartree): -401.967753
Heat capacity at 298.15 K (cal/mol K): 33.144
Atomization energy at 0 K (kcal/mol): -1792.2315924451
Atomization energy at 298.15 K (kcal/mol): -1802.744878231
Atomization enthalpy at 298.15 K (kcal/mol): -1812.820790244
Atomization free energy at 298.15 K (kcal/mol): -1670.2796108581