Molecule SMILES: CC1CC2(CC3NC23)O1
Rotational constants A, B, C (GHz): 4.0997, 1.12308, 1.07007
Dipole moment mu (Debye): 0.7176
Isotropic polarizability alpha (Bohr^3): 79.23
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0725
HOMO-LUMO gap (Hartree): 0.3017
Electronic spatial extent r2 (Bohr^2): 1216.0232
Zero-point vibrational energy (Hartree): 0.170971
Internal energy at 0 K (Hartree): -403.090177
Internal energy at 298.15 K (Hartree): -403.081986
Enthalpy at 298.15 K (Hartree): -403.081042
Free energy at 298.15 K (Hartree): -403.123204
Heat capacity at 298.15 K (cal/mol K): 32.051
Atomization energy at 0 K (kcal/mol): -1889.63667697
Atomization energy at 298.15 K (kcal/mol): -1902.272198194
Atomization enthalpy at 298.15 K (kcal/mol): -1913.534102217
Atomization free energy at 298.15 K (kcal/mol): -1754.1129307311