Molecule SMILES: C1C=CN(C(=O)O1)C=O
Rotational constants A, B, C (GHz): 3.19168, 1.51128, 1.04405
Dipole moment mu (Debye): 6.358
Isotropic polarizability alpha (Bohr^3): 67.08
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 1061.3155
Zero-point vibrational energy (Hartree): 0.101205
Internal energy at 0 K (Hartree): -473.878921
Internal energy at 298.15 K (Hartree): -473.871211
Enthalpy at 298.15 K (Hartree): -473.870266
Free energy at 298.15 K (Hartree): -473.912108
Heat capacity at 298.15 K (cal/mol K): 27.396
Atomization energy at 0 K (kcal/mol): -1484.747789882
Atomization energy at 298.15 K (kcal/mol): -1492.352571453
Atomization enthalpy at 298.15 K (kcal/mol): -1500.055871937
Atomization free energy at 298.15 K (kcal/mol): -1388.925283055