Molecule SMILES: N=C1CC2=C(ON=C2)O1
Rotational constants A, B, C (GHz): 5.0456, 1.33887, 1.06507
Dipole moment mu (Debye): 2.198
Isotropic polarizability alpha (Bohr^3): 65.63
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.0156
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 1024.61
Zero-point vibrational energy (Hartree): 0.091225
Internal energy at 0 K (Hartree): -452.736172
Internal energy at 298.15 K (Hartree): -452.729788
Enthalpy at 298.15 K (Hartree): -452.728843
Free energy at 298.15 K (Hartree): -452.767135
Heat capacity at 298.15 K (cal/mol K): 24.583
Atomization energy at 0 K (kcal/mol): -1383.2431890601
Atomization energy at 298.15 K (kcal/mol): -1390.791494821
Atomization enthalpy at 298.15 K (kcal/mol): -1397.9017993
Atomization free energy at 298.15 K (kcal/mol): -1292.658499856