Molecule SMILES: CNC(=O)OC(C)C=O
Rotational constants A, B, C (GHz): 4.26673, 0.75775, 0.71993
Dipole moment mu (Debye): 3.6586
Isotropic polarizability alpha (Bohr^3): 71.41
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 1607.065
Zero-point vibrational energy (Hartree): 0.144174
Internal energy at 0 K (Hartree): -476.276827
Internal energy at 298.15 K (Hartree): -476.266144
Enthalpy at 298.15 K (Hartree): -476.265199
Free energy at 298.15 K (Hartree): -476.314673
Heat capacity at 298.15 K (cal/mol K): 35.454
Atomization energy at 0 K (kcal/mol): -1733.7521462081
Atomization energy at 298.15 K (kcal/mol): -1743.045554498
Atomization enthalpy at 298.15 K (kcal/mol): -1753.120839002
Atomization free energy at 298.15 K (kcal/mol): -1614.111280268