Molecule SMILES: CC(NC(=O)C=O)C=O
Rotational constants A, B, C (GHz): 2.99446, 0.84361, 0.80803
Dipole moment mu (Debye): 1.1888
Isotropic polarizability alpha (Bohr^3): 68.9
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): -0.0885
HOMO-LUMO gap (Hartree): 0.1722
Electronic spatial extent r2 (Bohr^2): 1454.1339
Zero-point vibrational energy (Hartree): 0.120945
Internal energy at 0 K (Hartree): -475.067503
Internal energy at 298.15 K (Hartree): -475.057715
Enthalpy at 298.15 K (Hartree): -475.05677
Free energy at 298.15 K (Hartree): -475.103814
Heat capacity at 298.15 K (cal/mol K): 33.028
Atomization energy at 0 K (kcal/mol): -1602.742072206
Atomization energy at 298.15 K (kcal/mol): -1610.819995563
Atomization enthalpy at 298.15 K (kcal/mol): -1619.709288057
Atomization free energy at 298.15 K (kcal/mol): -1495.508941723