Molecule SMILES: C1C2OC1C1=C2ON=C1
Rotational constants A, B, C (GHz): 4.33135, 1.56711, 1.37671
Dipole moment mu (Debye): 3.2512
Isotropic polarizability alpha (Bohr^3): 66.4
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 898.8105
Zero-point vibrational energy (Hartree): 0.103638
Internal energy at 0 K (Hartree): -436.60166
Internal energy at 298.15 K (Hartree): -436.595844
Enthalpy at 298.15 K (Hartree): -436.5949
Free energy at 298.15 K (Hartree): -436.631925
Heat capacity at 298.15 K (cal/mol K): 23.474
Atomization energy at 0 K (kcal/mol): -1447.4398697961
Atomization energy at 298.15 K (kcal/mol): -1456.2337809221
Atomization enthalpy at 298.15 K (kcal/mol): -1463.937708915
Atomization free energy at 298.15 K (kcal/mol): -1350.0398053431