Molecule SMILES: OC1(CCC11CO1)C#N
Rotational constants A, B, C (GHz): 2.30744, 1.49687, 1.41031
Dipole moment mu (Debye): 4.3261
Isotropic polarizability alpha (Bohr^3): 69.31
HOMO energy (Hartree): -0.2776
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 1020.2952
Zero-point vibrational energy (Hartree): 0.12268
Internal energy at 0 K (Hartree): -437.856802
Internal energy at 298.15 K (Hartree): -437.848319
Enthalpy at 298.15 K (Hartree): -437.847375
Free energy at 298.15 K (Hartree): -437.889867
Heat capacity at 298.15 K (cal/mol K): 31.519
Atomization energy at 0 K (kcal/mol): -1607.2011511601
Atomization energy at 298.15 K (kcal/mol): -1616.0986012711
Atomization enthalpy at 298.15 K (kcal/mol): -1624.988521274
Atomization free energy at 298.15 K (kcal/mol): -1498.1871501351