Molecule SMILES: CNC(=O)C(C)OC=O
Rotational constants A, B, C (GHz): 2.39507, 1.02596, 0.78019
Dipole moment mu (Debye): 0.5522
Isotropic polarizability alpha (Bohr^3): 71.51
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): -0.0061
HOMO-LUMO gap (Hartree): 0.2499
Electronic spatial extent r2 (Bohr^2): 1463.8369
Zero-point vibrational energy (Hartree): 0.145025
Internal energy at 0 K (Hartree): -476.281207
Internal energy at 298.15 K (Hartree): -476.270753
Enthalpy at 298.15 K (Hartree): -476.269809
Free energy at 298.15 K (Hartree): -476.31853
Heat capacity at 298.15 K (cal/mol K): 35.124
Atomization energy at 0 K (kcal/mol): -1736.500635628
Atomization energy at 298.15 K (kcal/mol): -1745.937743479
Atomization enthalpy at 298.15 K (kcal/mol): -1756.013655492
Atomization free energy at 298.15 K (kcal/mol): -1616.531582481