Molecule SMILES: c1[nH]c2c(n1)N=COC2
Rotational constants A, B, C (GHz): 3.85227, 1.66316, 1.17013
Dipole moment mu (Debye): 5.4471
Isotropic polarizability alpha (Bohr^3): 69.29
HOMO energy (Hartree): -0.2034
LUMO energy (Hartree): -0.0071
HOMO-LUMO gap (Hartree): 0.1963
Electronic spatial extent r2 (Bohr^2): 957.608
Zero-point vibrational energy (Hartree): 0.105086
Internal energy at 0 K (Hartree): -432.906612
Internal energy at 298.15 K (Hartree): -432.900044
Enthalpy at 298.15 K (Hartree): -432.8991
Free energy at 298.15 K (Hartree): -432.938226
Heat capacity at 298.15 K (cal/mol K): 24.698
Atomization energy at 0 K (kcal/mol): -1477.924884525
Atomization energy at 298.15 K (kcal/mol): -1486.246281374
Atomization enthalpy at 298.15 K (kcal/mol): -1493.950209367
Atomization free energy at 298.15 K (kcal/mol): -1381.011139547