Molecule SMILES: N=C1C=COC(=O)C=N1
Rotational constants A, B, C (GHz): 3.38217, 1.4187, 1.03216
Dipole moment mu (Debye): 1.3362
Isotropic polarizability alpha (Bohr^3): 71.63
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): -0.1011
HOMO-LUMO gap (Hartree): 0.1612
Electronic spatial extent r2 (Bohr^2): 1062.9892
Zero-point vibrational energy (Hartree): 0.09028
Internal energy at 0 K (Hartree): -452.765089
Internal energy at 298.15 K (Hartree): -452.757845
Enthalpy at 298.15 K (Hartree): -452.756901
Free energy at 298.15 K (Hartree): -452.79789
Heat capacity at 298.15 K (cal/mol K): 26.369
Atomization energy at 0 K (kcal/mol): -1401.388866813
Atomization energy at 298.15 K (kcal/mol): -1408.397514834
Atomization enthalpy at 298.15 K (kcal/mol): -1415.5084468221
Atomization free energy at 298.15 K (kcal/mol): -1311.957539151