Molecule SMILES: C1C2C3C4C2OC1CN34
Rotational constants A, B, C (GHz): 2.74586, 2.26572, 2.0793
Dipole moment mu (Debye): 1.4467
Isotropic polarizability alpha (Bohr^3): 72.37
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): 0.0858
HOMO-LUMO gap (Hartree): 0.3054
Electronic spatial extent r2 (Bohr^2): 797.2762
Zero-point vibrational energy (Hartree): 0.152623
Internal energy at 0 K (Hartree): -401.921282
Internal energy at 298.15 K (Hartree): -401.915692
Enthalpy at 298.15 K (Hartree): -401.914748
Free energy at 298.15 K (Hartree): -401.950811
Heat capacity at 298.15 K (cal/mol K): 24.978
Atomization energy at 0 K (kcal/mol): -1783.9961643291
Atomization energy at 298.15 K (kcal/mol): -1796.486730974
Atomization enthalpy at 298.15 K (kcal/mol): -1806.562642987
Atomization free energy at 298.15 K (kcal/mol): -1659.64835338