Molecule SMILES: c1c[nH]c2c1N=COC2
Rotational constants A, B, C (GHz): 3.79568, 1.62043, 1.14372
Dipole moment mu (Debye): 3.8086
Isotropic polarizability alpha (Bohr^3): 73.81
HOMO energy (Hartree): -0.1909
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.1946
Electronic spatial extent r2 (Bohr^2): 991.3311
Zero-point vibrational energy (Hartree): 0.116287
Internal energy at 0 K (Hartree): -416.84822
Internal energy at 298.15 K (Hartree): -416.841312
Enthalpy at 298.15 K (Hartree): -416.840368
Free energy at 298.15 K (Hartree): -416.881051
Heat capacity at 298.15 K (cal/mol K): 26.175
Atomization energy at 0 K (kcal/mol): -1589.8875503411
Atomization energy at 298.15 K (kcal/mol): -1598.8847743831
Atomization enthalpy at 298.15 K (kcal/mol): -1607.181698381
Atomization free energy at 298.15 K (kcal/mol): -1487.360109849