Molecule SMILES: CN=C1ON=C(O)C=C1
Rotational constants A, B, C (GHz): 4.75526, 1.08578, 0.88881
Dipole moment mu (Debye): 2.1157
Isotropic polarizability alpha (Bohr^3): 75.97
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): -0.0684
HOMO-LUMO gap (Hartree): 0.1572
Electronic spatial extent r2 (Bohr^2): 1245.2595
Zero-point vibrational energy (Hartree): 0.111979
Internal energy at 0 K (Hartree): -453.9292
Internal energy at 298.15 K (Hartree): -453.92109
Enthalpy at 298.15 K (Hartree): -453.920146
Free energy at 298.15 K (Hartree): -453.962225
Heat capacity at 298.15 K (cal/mol K): 29.817
Atomization energy at 0 K (kcal/mol): -1504.027376398
Atomization energy at 298.15 K (kcal/mol): -1512.269707113
Atomization enthalpy at 298.15 K (kcal/mol): -1520.566631111
Atomization free energy at 298.15 K (kcal/mol): -1401.36564898