Molecule SMILES: CNC(=O)OCCC=O
Rotational constants A, B, C (GHz): 7.37553, 0.54473, 0.51705
Dipole moment mu (Debye): 3.7564
Isotropic polarizability alpha (Bohr^3): 71.67
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): -0.0298
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 2056.9445
Zero-point vibrational energy (Hartree): 0.144732
Internal energy at 0 K (Hartree): -476.27142
Internal energy at 298.15 K (Hartree): -476.26068
Enthalpy at 298.15 K (Hartree): -476.259736
Free energy at 298.15 K (Hartree): -476.310017
Heat capacity at 298.15 K (cal/mol K): 34.771
Atomization energy at 0 K (kcal/mol): -1730.359205045
Atomization energy at 298.15 K (kcal/mol): -1739.616845322
Atomization enthalpy at 298.15 K (kcal/mol): -1749.692757335
Atomization free energy at 298.15 K (kcal/mol): -1611.189598364