Molecule SMILES: CC(=O)C(=NC)OC=O
Rotational constants A, B, C (GHz): 2.38431, 1.1937, 0.80729
Dipole moment mu (Debye): 1.9123
Isotropic polarizability alpha (Bohr^3): 70.59
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): -0.0836
HOMO-LUMO gap (Hartree): 0.1698
Electronic spatial extent r2 (Bohr^2): 1356.5528
Zero-point vibrational energy (Hartree): 0.119775
Internal energy at 0 K (Hartree): -475.05792
Internal energy at 298.15 K (Hartree): -475.047861
Enthalpy at 298.15 K (Hartree): -475.046917
Free energy at 298.15 K (Hartree): -475.094331
Heat capacity at 298.15 K (cal/mol K): 33.728
Atomization energy at 0 K (kcal/mol): -1596.7286534591
Atomization energy at 298.15 K (kcal/mol): -1604.636521877
Atomization enthalpy at 298.15 K (kcal/mol): -1613.52644188
Atomization free energy at 298.15 K (kcal/mol): -1489.558273876