Molecule SMILES: C1OCC2C3C4C1C2N34
Rotational constants A, B, C (GHz): 3.20621, 1.9805, 1.62524
Dipole moment mu (Debye): 1.1351
Isotropic polarizability alpha (Bohr^3): 72.93
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0742
HOMO-LUMO gap (Hartree): 0.3103
Electronic spatial extent r2 (Bohr^2): 865.1695
Zero-point vibrational energy (Hartree): 0.151814
Internal energy at 0 K (Hartree): -401.892478
Internal energy at 298.15 K (Hartree): -401.886441
Enthalpy at 298.15 K (Hartree): -401.885497
Free energy at 298.15 K (Hartree): -401.922565
Heat capacity at 298.15 K (cal/mol K): 25.687
Atomization energy at 0 K (kcal/mol): -1765.921395093
Atomization energy at 298.15 K (kcal/mol): -1778.1314652151
Atomization enthalpy at 298.15 K (kcal/mol): -1788.207377228
Atomization free energy at 298.15 K (kcal/mol): -1641.923734166