Molecule SMILES: CC1CC(O)C2NC12
Rotational constants A, B, C (GHz): 3.54021, 1.76936, 1.415
Dipole moment mu (Debye): 2.2922
Isotropic polarizability alpha (Bohr^3): 70.08
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0725
HOMO-LUMO gap (Hartree): 0.3086
Electronic spatial extent r2 (Bohr^2): 937.2771
Zero-point vibrational energy (Hartree): 0.167403
Internal energy at 0 K (Hartree): -365.052732
Internal energy at 298.15 K (Hartree): -365.045168
Enthalpy at 298.15 K (Hartree): -365.044224
Free energy at 298.15 K (Hartree): -365.084324
Heat capacity at 298.15 K (cal/mol K): 29.788
Atomization energy at 0 K (kcal/mol): -1769.987653413
Atomization energy at 298.15 K (kcal/mol): -1782.127442527
Atomization enthalpy at 298.15 K (kcal/mol): -1792.796978054
Atomization free energy at 298.15 K (kcal/mol): -1642.690550164