Molecule SMILES: COC=NC(CO)CO
Rotational constants A, B, C (GHz): 2.51971, 0.93539, 0.85518
Dipole moment mu (Debye): 1.283
Isotropic polarizability alpha (Bohr^3): 75.49
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2536
Electronic spatial extent r2 (Bohr^2): 1475.9101
Zero-point vibrational energy (Hartree): 0.169306
Internal energy at 0 K (Hartree): -477.402107
Internal energy at 298.15 K (Hartree): -477.391649
Enthalpy at 298.15 K (Hartree): -477.390705
Free energy at 298.15 K (Hartree): -477.438416
Heat capacity at 298.15 K (cal/mol K): 36.598
Atomization energy at 0 K (kcal/mol): -1812.0238538141
Atomization energy at 298.15 K (kcal/mol): -1823.235557117
Atomization enthalpy at 298.15 K (kcal/mol): -1834.4974611401
Atomization free energy at 298.15 K (kcal/mol): -1678.047544769