Molecule SMILES: O1C2C1C1C3C4C3N1C24
Rotational constants A, B, C (GHz): 3.74467, 2.01895, 1.91675
Dipole moment mu (Debye): 0.51
Isotropic polarizability alpha (Bohr^3): 68.41
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0617
HOMO-LUMO gap (Hartree): 0.2903
Electronic spatial extent r2 (Bohr^2): 772.6739
Zero-point vibrational energy (Hartree): 0.127453
Internal energy at 0 K (Hartree): -400.648271
Internal energy at 298.15 K (Hartree): -400.642888
Enthalpy at 298.15 K (Hartree): -400.641944
Free energy at 298.15 K (Hartree): -400.67768
Heat capacity at 298.15 K (cal/mol K): 23.698
Atomization energy at 0 K (kcal/mol): -1613.0219246441
Atomization energy at 298.15 K (kcal/mol): -1623.8652801641
Atomization enthalpy at 298.15 K (kcal/mol): -1632.755200167
Atomization free energy at 298.15 K (kcal/mol): -1501.9697743871