Molecule SMILES: N=COC1=NON=N1
Rotational constants A, B, C (GHz): 8.64802, 1.26383, 1.1046
Dipole moment mu (Debye): 2.8377
Isotropic polarizability alpha (Bohr^3): 52.04
HOMO energy (Hartree): -0.3004
LUMO energy (Hartree): -0.0862
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 953.5751
Zero-point vibrational energy (Hartree): 0.059687
Internal energy at 0 K (Hartree): -446.703838
Internal energy at 298.15 K (Hartree): -446.697327
Enthalpy at 298.15 K (Hartree): -446.696383
Free energy at 298.15 K (Hartree): -446.735896
Heat capacity at 298.15 K (cal/mol K): 21.722
Atomization energy at 0 K (kcal/mol): -969.593021314
Atomization energy at 298.15 K (kcal/mol): -974.394092673
Atomization enthalpy at 298.15 K (kcal/mol): -979.726664155
Atomization free energy at 298.15 K (kcal/mol): -901.577320804