Molecule SMILES: C1C2C3C4COC2C1N34
Rotational constants A, B, C (GHz): 3.14596, 2.13824, 1.72296
Dipole moment mu (Debye): 0.8295
Isotropic polarizability alpha (Bohr^3): 73.66
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): 0.0965
HOMO-LUMO gap (Hartree): 0.3155
Electronic spatial extent r2 (Bohr^2): 838.6874
Zero-point vibrational energy (Hartree): 0.152301
Internal energy at 0 K (Hartree): -401.903476
Internal energy at 298.15 K (Hartree): -401.897633
Enthalpy at 298.15 K (Hartree): -401.896689
Free energy at 298.15 K (Hartree): -401.933416
Heat capacity at 298.15 K (cal/mol K): 25.29
Atomization energy at 0 K (kcal/mol): -1772.8227390751
Atomization energy at 298.15 K (kcal/mol): -1785.1545459431
Atomization enthalpy at 298.15 K (kcal/mol): -1795.230457956
Atomization free energy at 298.15 K (kcal/mol): -1648.7328343251