Molecule SMILES: N=C1N=COC=C1C=O
Rotational constants A, B, C (GHz): 2.77052, 1.57606, 1.00458
Dipole moment mu (Debye): 3.5317
Isotropic polarizability alpha (Bohr^3): 68.78
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): -0.0801
HOMO-LUMO gap (Hartree): 0.1769
Electronic spatial extent r2 (Bohr^2): 1069.3266
Zero-point vibrational energy (Hartree): 0.09056
Internal energy at 0 K (Hartree): -452.779181
Internal energy at 298.15 K (Hartree): -452.771923
Enthalpy at 298.15 K (Hartree): -452.770978
Free energy at 298.15 K (Hartree): -452.811474
Heat capacity at 298.15 K (cal/mol K): 26.19
Atomization energy at 0 K (kcal/mol): -1410.231723641
Atomization energy at 298.15 K (kcal/mol): -1417.231586536
Atomization enthalpy at 298.15 K (kcal/mol): -1424.341891015
Atomization free energy at 298.15 K (kcal/mol): -1320.481621407