Molecule SMILES: CC1(CO)OC2CNC12
Rotational constants A, B, C (GHz): 3.38968, 1.25671, 1.13629
Dipole moment mu (Debye): 3.3164
Isotropic polarizability alpha (Bohr^3): 74.49
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.068
HOMO-LUMO gap (Hartree): 0.2978
Electronic spatial extent r2 (Bohr^2): 1147.4038
Zero-point vibrational energy (Hartree): 0.170982
Internal energy at 0 K (Hartree): -440.235186
Internal energy at 298.15 K (Hartree): -440.226565
Enthalpy at 298.15 K (Hartree): -440.225621
Free energy at 298.15 K (Hartree): -440.26817
Heat capacity at 298.15 K (cal/mol K): 33.434
Atomization energy at 0 K (kcal/mol): -1843.9552767881
Atomization energy at 298.15 K (kcal/mol): -1856.320341633
Atomization enthalpy at 298.15 K (kcal/mol): -1867.582245656
Atomization free energy at 298.15 K (kcal/mol): -1708.14852399