Molecule SMILES: COC(=O)NCC=O
Rotational constants A, B, C (GHz): 7.56052, 0.84267, 0.80344
Dipole moment mu (Debye): 3.1613
Isotropic polarizability alpha (Bohr^3): 60.21
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1370.9225
Zero-point vibrational energy (Hartree): 0.116484
Internal energy at 0 K (Hartree): -436.981195
Internal energy at 298.15 K (Hartree): -436.972025
Enthalpy at 298.15 K (Hartree): -436.971081
Free energy at 298.15 K (Hartree): -437.016707
Heat capacity at 298.15 K (cal/mol K): 29.84
Atomization energy at 0 K (kcal/mol): -1452.4310763821
Atomization energy at 298.15 K (kcal/mol): -1460.007620048
Atomization enthalpy at 298.15 K (kcal/mol): -1468.3051715551
Atomization free energy at 298.15 K (kcal/mol): -1353.823684613