Molecule SMILES: COCCNC(=N)C=O
Rotational constants A, B, C (GHz): 4.03612, 0.65756, 0.57742
Dipole moment mu (Debye): 4.5383
Isotropic polarizability alpha (Bohr^3): 77.56
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): -0.0647
HOMO-LUMO gap (Hartree): 0.1703
Electronic spatial extent r2 (Bohr^2): 1880.8205
Zero-point vibrational energy (Hartree): 0.157468
Internal energy at 0 K (Hartree): -456.341991
Internal energy at 298.15 K (Hartree): -456.331686
Enthalpy at 298.15 K (Hartree): -456.330741
Free energy at 298.15 K (Hartree): -456.37877
Heat capacity at 298.15 K (cal/mol K): 35.267
Atomization energy at 0 K (kcal/mol): -1762.3722041891
Atomization energy at 298.15 K (kcal/mol): -1772.7913636251
Atomization enthalpy at 298.15 K (kcal/mol): -1783.459644134
Atomization free energy at 298.15 K (kcal/mol): -1635.324222013