Molecule SMILES: CNC(=O)OCC=O
Rotational constants A, B, C (GHz): 7.29552, 0.86643, 0.82442
Dipole moment mu (Debye): 4.0774
Isotropic polarizability alpha (Bohr^3): 60.41
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.2269
Electronic spatial extent r2 (Bohr^2): 1350.8886
Zero-point vibrational energy (Hartree): 0.116279
Internal energy at 0 K (Hartree): -436.981481
Internal energy at 298.15 K (Hartree): -436.97226
Enthalpy at 298.15 K (Hartree): -436.971316
Free energy at 298.15 K (Hartree): -437.017374
Heat capacity at 298.15 K (cal/mol K): 29.862
Atomization energy at 0 K (kcal/mol): -1452.610543956
Atomization energy at 298.15 K (kcal/mol): -1460.155084663
Atomization enthalpy at 298.15 K (kcal/mol): -1468.45263617
Atomization free energy at 298.15 K (kcal/mol): -1354.242233116