Molecule SMILES: C1COCOC(=N1)C=O
Rotational constants A, B, C (GHz): 3.46115, 1.23133, 0.94488
Dipole moment mu (Debye): 3.4656
Isotropic polarizability alpha (Bohr^3): 69.12
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): -0.0674
HOMO-LUMO gap (Hartree): 0.1902
Electronic spatial extent r2 (Bohr^2): 1185.4635
Zero-point vibrational energy (Hartree): 0.124728
Internal energy at 0 K (Hartree): -475.026654
Internal energy at 298.15 K (Hartree): -475.018689
Enthalpy at 298.15 K (Hartree): -475.017745
Free energy at 298.15 K (Hartree): -475.059834
Heat capacity at 298.15 K (cal/mol K): 28.717
Atomization energy at 0 K (kcal/mol): -1577.1089570651
Atomization energy at 298.15 K (kcal/mol): -1586.330829329
Atomization enthalpy at 298.15 K (kcal/mol): -1595.220749332
Atomization free energy at 298.15 K (kcal/mol): -1467.9110959031