Molecule SMILES: O1C2C3C2N2C4C1C4C32
Rotational constants A, B, C (GHz): 2.97429, 2.61007, 1.97513
Dipole moment mu (Debye): 0.7432
Isotropic polarizability alpha (Bohr^3): 68.52
HOMO energy (Hartree): -0.1995
LUMO energy (Hartree): 0.0574
HOMO-LUMO gap (Hartree): 0.257
Electronic spatial extent r2 (Bohr^2): 748.2074
Zero-point vibrational energy (Hartree): 0.128134
Internal energy at 0 K (Hartree): -400.647716
Internal energy at 298.15 K (Hartree): -400.642502
Enthalpy at 298.15 K (Hartree): -400.641558
Free energy at 298.15 K (Hartree): -400.676921
Heat capacity at 298.15 K (cal/mol K): 23.393
Atomization energy at 0 K (kcal/mol): -1612.673657149
Atomization energy at 298.15 K (kcal/mol): -1623.62306169
Atomization enthalpy at 298.15 K (kcal/mol): -1632.512981693
Atomization free energy at 298.15 K (kcal/mol): -1501.4934950561