Molecule SMILES: OC1CCC11C2CN1C2
Rotational constants A, B, C (GHz): 2.85085, 1.63512, 1.23241
Dipole moment mu (Debye): 2.5023
Isotropic polarizability alpha (Bohr^3): 78.89
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0611
HOMO-LUMO gap (Hartree): 0.2891
Electronic spatial extent r2 (Bohr^2): 1056.6945
Zero-point vibrational energy (Hartree): 0.172304
Internal energy at 0 K (Hartree): -403.051739
Internal energy at 298.15 K (Hartree): -403.044043
Enthalpy at 298.15 K (Hartree): -403.043098
Free energy at 298.15 K (Hartree): -403.083679
Heat capacity at 298.15 K (cal/mol K): 31.202
Atomization energy at 0 K (kcal/mol): -1865.5164860281
Atomization energy at 298.15 K (kcal/mol): -1878.462624207
Atomization enthalpy at 298.15 K (kcal/mol): -1889.723900721
Atomization free energy at 298.15 K (kcal/mol): -1729.310637506