Molecule SMILES: CCNC(=O)OC(C)C
Rotational constants A, B, C (GHz): 3.78278, 0.74337, 0.71204
Dipole moment mu (Debye): 2.2261
Isotropic polarizability alpha (Bohr^3): 81.1
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0662
HOMO-LUMO gap (Hartree): 0.3129
Electronic spatial extent r2 (Bohr^2): 1748.0374
Zero-point vibrational energy (Hartree): 0.191847
Internal energy at 0 K (Hartree): -441.548205
Internal energy at 298.15 K (Hartree): -441.537006
Enthalpy at 298.15 K (Hartree): -441.536062
Free energy at 298.15 K (Hartree): -441.586621
Heat capacity at 298.15 K (cal/mol K): 39.154
Atomization energy at 0 K (kcal/mol): -2040.034896545
Atomization energy at 298.15 K (kcal/mol): -2052.559348676
Atomization enthalpy at 298.15 K (kcal/mol): -2065.007244709
Atomization free energy at 298.15 K (kcal/mol): -1894.265810863