Molecule SMILES: CC1CC11C2NC2C1O
Rotational constants A, B, C (GHz): 2.52111, 1.44606, 1.26389
Dipole moment mu (Debye): 2.4805
Isotropic polarizability alpha (Bohr^3): 79.15
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3069
Electronic spatial extent r2 (Bohr^2): 1112.8252
Zero-point vibrational energy (Hartree): 0.170946
Internal energy at 0 K (Hartree): -403.086774
Internal energy at 298.15 K (Hartree): -403.078224
Enthalpy at 298.15 K (Hartree): -403.07728
Free energy at 298.15 K (Hartree): -403.119722
Heat capacity at 298.15 K (cal/mol K): 33.432
Atomization energy at 0 K (kcal/mol): -1887.501263843
Atomization energy at 298.15 K (kcal/mol): -1899.911509336
Atomization enthalpy at 298.15 K (kcal/mol): -1911.173413359
Atomization free energy at 298.15 K (kcal/mol): -1751.9279443931