Molecule SMILES: COC1OC=NC1C=O
Rotational constants A, B, C (GHz): 2.32001, 1.60005, 1.07368
Dipole moment mu (Debye): 4.4689
Isotropic polarizability alpha (Bohr^3): 66.18
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 1110.7281
Zero-point vibrational energy (Hartree): 0.123136
Internal energy at 0 K (Hartree): -475.028649
Internal energy at 298.15 K (Hartree): -475.020106
Enthalpy at 298.15 K (Hartree): -475.019162
Free energy at 298.15 K (Hartree): -475.062777
Heat capacity at 298.15 K (cal/mol K): 29.654
Atomization energy at 0 K (kcal/mol): -1578.36083752
Atomization energy at 298.15 K (kcal/mol): -1587.220009582
Atomization enthalpy at 298.15 K (kcal/mol): -1596.109929585
Atomization free energy at 298.15 K (kcal/mol): -1469.75785489