Molecule SMILES: COCCN(C=N)C=O
Rotational constants A, B, C (GHz): 2.12477, 1.11508, 0.85214
Dipole moment mu (Debye): 2.5006
Isotropic polarizability alpha (Bohr^3): 76.28
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): -0.0177
HOMO-LUMO gap (Hartree): 0.2343
Electronic spatial extent r2 (Bohr^2): 1417.339
Zero-point vibrational energy (Hartree): 0.158434
Internal energy at 0 K (Hartree): -456.360327
Internal energy at 298.15 K (Hartree): -456.35035
Enthalpy at 298.15 K (Hartree): -456.349406
Free energy at 298.15 K (Hartree): -456.396378
Heat capacity at 298.15 K (cal/mol K): 34.365
Atomization energy at 0 K (kcal/mol): -1773.878209213
Atomization energy at 298.15 K (kcal/mol): -1784.503191601
Atomization enthalpy at 298.15 K (kcal/mol): -1795.172099619
Atomization free energy at 298.15 K (kcal/mol): -1646.3734004851