Molecule SMILES: COC1OC=NCC1=O
Rotational constants A, B, C (GHz): 2.27721, 1.65665, 1.19147
Dipole moment mu (Debye): 2.6931
Isotropic polarizability alpha (Bohr^3): 66.21
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0373
HOMO-LUMO gap (Hartree): 0.2035
Electronic spatial extent r2 (Bohr^2): 1064.7623
Zero-point vibrational energy (Hartree): 0.123663
Internal energy at 0 K (Hartree): -475.033359
Internal energy at 298.15 K (Hartree): -475.024891
Enthalpy at 298.15 K (Hartree): -475.023947
Free energy at 298.15 K (Hartree): -475.067134
Heat capacity at 298.15 K (cal/mol K): 29.865
Atomization energy at 0 K (kcal/mol): -1581.3164049101
Atomization energy at 298.15 K (kcal/mol): -1590.222640147
Atomization enthalpy at 298.15 K (kcal/mol): -1599.11256015
Atomization free energy at 298.15 K (kcal/mol): -1472.491911603