Molecule SMILES: CC1OC(C)C2NC12
Rotational constants A, B, C (GHz): 3.32754, 1.9646, 1.51643
Dipole moment mu (Debye): 2.6018
Isotropic polarizability alpha (Bohr^3): 71.47
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.3121
Electronic spatial extent r2 (Bohr^2): 912.6824
Zero-point vibrational energy (Hartree): 0.166197
Internal energy at 0 K (Hartree): -365.05168
Internal energy at 298.15 K (Hartree): -365.043987
Enthalpy at 298.15 K (Hartree): -365.043042
Free energy at 298.15 K (Hartree): -365.083317
Heat capacity at 298.15 K (cal/mol K): 29.808
Atomization energy at 0 K (kcal/mol): -1769.327513945
Atomization energy at 298.15 K (kcal/mol): -1781.386354398
Atomization enthalpy at 298.15 K (kcal/mol): -1792.055262416
Atomization free energy at 298.15 K (kcal/mol): -1642.058648601