Molecule SMILES: C1CC11CC2(CN2)CO1
Rotational constants A, B, C (GHz): 3.75863, 1.18611, 1.0868
Dipole moment mu (Debye): 2.0311
Isotropic polarizability alpha (Bohr^3): 79.03
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.3103
Electronic spatial extent r2 (Bohr^2): 1187.6258
Zero-point vibrational energy (Hartree): 0.171893
Internal energy at 0 K (Hartree): -403.107984
Internal energy at 298.15 K (Hartree): -403.09991
Enthalpy at 298.15 K (Hartree): -403.098965
Free energy at 298.15 K (Hartree): -403.141432
Heat capacity at 298.15 K (cal/mol K): 31.761
Atomization energy at 0 K (kcal/mol): -1900.8107297331
Atomization energy at 298.15 K (kcal/mol): -1913.5196695101
Atomization enthalpy at 298.15 K (kcal/mol): -1924.780946024
Atomization free energy at 298.15 K (kcal/mol): -1765.5511647831