Molecule SMILES: CC12OCC3C4C1N4C23
Rotational constants A, B, C (GHz): 2.6641, 2.33826, 1.61328
Dipole moment mu (Debye): 1.0772
Isotropic polarizability alpha (Bohr^3): 72.88
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.3194
Electronic spatial extent r2 (Bohr^2): 871.9762
Zero-point vibrational energy (Hartree): 0.149757
Internal energy at 0 K (Hartree): -401.896849
Internal energy at 298.15 K (Hartree): -401.890231
Enthalpy at 298.15 K (Hartree): -401.889287
Free energy at 298.15 K (Hartree): -401.927409
Heat capacity at 298.15 K (cal/mol K): 27.554
Atomization energy at 0 K (kcal/mol): -1768.664236932
Atomization energy at 298.15 K (kcal/mol): -1780.5097243251
Atomization enthalpy at 298.15 K (kcal/mol): -1790.585636338
Atomization free energy at 298.15 K (kcal/mol): -1644.963387762