Molecule SMILES: CNC(=O)C(C)OC
Rotational constants A, B, C (GHz): 3.19926, 1.36609, 1.03045
Dipole moment mu (Debye): 3.2816
Isotropic polarizability alpha (Bohr^3): 69.87
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0376
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 1188.1593
Zero-point vibrational energy (Hartree): 0.163342
Internal energy at 0 K (Hartree): -402.227427
Internal energy at 298.15 K (Hartree): -402.217365
Enthalpy at 298.15 K (Hartree): -402.216421
Free energy at 298.15 K (Hartree): -402.263094
Heat capacity at 298.15 K (cal/mol K): 34.232
Atomization energy at 0 K (kcal/mol): -1742.934485405
Atomization energy at 298.15 K (kcal/mol): -1753.506129528
Atomization enthalpy at 298.15 K (kcal/mol): -1764.175665055
Atomization free energy at 298.15 K (kcal/mol): -1617.938457659