Molecule SMILES: CC(OC(N)=O)C=O
Rotational constants A, B, C (GHz): 4.51629, 1.11924, 1.04334
Dipole moment mu (Debye): 3.441
Isotropic polarizability alpha (Bohr^3): 58.99
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): -0.0315
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 1126.069
Zero-point vibrational energy (Hartree): 0.116048
Internal energy at 0 K (Hartree): -436.992704
Internal energy at 298.15 K (Hartree): -436.983632
Enthalpy at 298.15 K (Hartree): -436.982688
Free energy at 298.15 K (Hartree): -437.027511
Heat capacity at 298.15 K (cal/mol K): 30.857
Atomization energy at 0 K (kcal/mol): -1459.653077463
Atomization energy at 298.15 K (kcal/mol): -1467.291117011
Atomization enthalpy at 298.15 K (kcal/mol): -1475.588668518
Atomization free energy at 298.15 K (kcal/mol): -1360.6032918491