Molecule SMILES: CCOC(=O)CNC=O
Rotational constants A, B, C (GHz): 5.26751, 0.63012, 0.56875
Dipole moment mu (Debye): 3.8443
Isotropic polarizability alpha (Bohr^3): 71.5
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.0012
HOMO-LUMO gap (Hartree): 0.2498
Electronic spatial extent r2 (Bohr^2): 1901.8695
Zero-point vibrational energy (Hartree): 0.145495
Internal energy at 0 K (Hartree): -476.287682
Internal energy at 298.15 K (Hartree): -476.277393
Enthalpy at 298.15 K (Hartree): -476.276449
Free energy at 298.15 K (Hartree): -476.325894
Heat capacity at 298.15 K (cal/mol K): 34.233
Atomization energy at 0 K (kcal/mol): -1740.5637564031
Atomization energy at 298.15 K (kcal/mol): -1750.1044032391
Atomization enthalpy at 298.15 K (kcal/mol): -1760.1803152521
Atomization free energy at 298.15 K (kcal/mol): -1621.152558757