Molecule SMILES: N=C1OC=CN=C1C=O
Rotational constants A, B, C (GHz): 2.86659, 1.5639, 1.01187
Dipole moment mu (Debye): 4.8814
Isotropic polarizability alpha (Bohr^3): 72.86
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.1057
HOMO-LUMO gap (Hartree): 0.1413
Electronic spatial extent r2 (Bohr^2): 1067.4772
Zero-point vibrational energy (Hartree): 0.089334
Internal energy at 0 K (Hartree): -452.762764
Internal energy at 298.15 K (Hartree): -452.755335
Enthalpy at 298.15 K (Hartree): -452.754391
Free energy at 298.15 K (Hartree): -452.795523
Heat capacity at 298.15 K (cal/mol K): 26.672
Atomization energy at 0 K (kcal/mol): -1399.929908388
Atomization energy at 298.15 K (kcal/mol): -1406.822467244
Atomization enthalpy at 298.15 K (kcal/mol): -1413.933399232
Atomization free energy at 298.15 K (kcal/mol): -1310.472225348