Molecule SMILES: c1c2c(on1)COC=N2
Rotational constants A, B, C (GHz): 3.90842, 1.63539, 1.16136
Dipole moment mu (Debye): 2.4791
Isotropic polarizability alpha (Bohr^3): 65.18
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): -0.0344
HOMO-LUMO gap (Hartree): 0.1976
Electronic spatial extent r2 (Bohr^2): 947.8144
Zero-point vibrational energy (Hartree): 0.092053
Internal energy at 0 K (Hartree): -452.738322
Internal energy at 298.15 K (Hartree): -452.731988
Enthalpy at 298.15 K (Hartree): -452.731044
Free energy at 298.15 K (Hartree): -452.769646
Heat capacity at 298.15 K (cal/mol K): 23.618
Atomization energy at 0 K (kcal/mol): -1384.59233341
Atomization energy at 298.15 K (kcal/mol): -1392.1720146211
Atomization enthalpy at 298.15 K (kcal/mol): -1399.282946609
Atomization free energy at 298.15 K (kcal/mol): -1294.234174955