Molecule SMILES: c1c2c(co1)N=COC2
Rotational constants A, B, C (GHz): 3.88265, 1.59056, 1.13834
Dipole moment mu (Debye): 2.0908
Isotropic polarizability alpha (Bohr^3): 70.03
HOMO energy (Hartree): -0.2173
LUMO energy (Hartree): -0.0086
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 977.2646
Zero-point vibrational energy (Hartree): 0.10424
Internal energy at 0 K (Hartree): -436.71738
Internal energy at 298.15 K (Hartree): -436.710918
Enthalpy at 298.15 K (Hartree): -436.709974
Free energy at 298.15 K (Hartree): -436.748895
Heat capacity at 298.15 K (cal/mol K): 24.617
Atomization energy at 0 K (kcal/mol): -1520.055211276
Atomization energy at 298.15 K (kcal/mol): -1528.4437515881
Atomization enthalpy at 298.15 K (kcal/mol): -1536.147679581
Atomization free energy at 298.15 K (kcal/mol): -1423.439533073