Molecule SMILES: CC(CNC=O)C=O
Rotational constants A, B, C (GHz): 4.0066, 1.11619, 1.00301
Dipole moment mu (Debye): 3.921
Isotropic polarizability alpha (Bohr^3): 66
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1171.884
Zero-point vibrational energy (Hartree): 0.140072
Internal energy at 0 K (Hartree): -401.036953
Internal energy at 298.15 K (Hartree): -401.027686
Enthalpy at 298.15 K (Hartree): -401.026742
Free energy at 298.15 K (Hartree): -401.072263
Heat capacity at 298.15 K (cal/mol K): 31.37
Atomization energy at 0 K (kcal/mol): -1623.752956053
Atomization energy at 298.15 K (kcal/mol): -1633.0463643431
Atomization enthalpy at 298.15 K (kcal/mol): -1642.52990786
Atomization free energy at 298.15 K (kcal/mol): -1511.903869366