Molecule SMILES: C1COC2(C1)CN=CO2
Rotational constants A, B, C (GHz): 3.87111, 1.29643, 1.26784
Dipole moment mu (Debye): 2.9081
Isotropic polarizability alpha (Bohr^3): 71.06
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2782
Electronic spatial extent r2 (Bohr^2): 1057.8276
Zero-point vibrational energy (Hartree): 0.150153
Internal energy at 0 K (Hartree): -439.117788
Internal energy at 298.15 K (Hartree): -439.110323
Enthalpy at 298.15 K (Hartree): -439.109379
Free energy at 298.15 K (Hartree): -439.150635
Heat capacity at 298.15 K (cal/mol K): 28.329
Atomization energy at 0 K (kcal/mol): -1770.6295951201
Atomization energy at 298.15 K (kcal/mol): -1781.942954881
Atomization enthalpy at 298.15 K (kcal/mol): -1792.018866894
Atomization free energy at 298.15 K (kcal/mol): -1648.1078353611