Molecule SMILES: C1C2C3C4C2OCC1N34
Rotational constants A, B, C (GHz): 2.81755, 2.24304, 2.06713
Dipole moment mu (Debye): 1.1187
Isotropic polarizability alpha (Bohr^3): 72.23
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0951
HOMO-LUMO gap (Hartree): 0.3296
Electronic spatial extent r2 (Bohr^2): 795.3072
Zero-point vibrational energy (Hartree): 0.152524
Internal energy at 0 K (Hartree): -401.917236
Internal energy at 298.15 K (Hartree): -401.911592
Enthalpy at 298.15 K (Hartree): -401.910648
Free energy at 298.15 K (Hartree): -401.946832
Heat capacity at 298.15 K (cal/mol K): 24.996
Atomization energy at 0 K (kcal/mol): -1781.4572629151
Atomization energy at 298.15 K (kcal/mol): -1793.9139440741
Atomization enthalpy at 298.15 K (kcal/mol): -1803.989856087
Atomization free energy at 298.15 K (kcal/mol): -1657.151495069