Molecule SMILES: C1C2C3C4OC3C4N12
Rotational constants A, B, C (GHz): 5.50381, 2.13867, 2.04981
Dipole moment mu (Debye): 1.7286
Isotropic polarizability alpha (Bohr^3): 62.79
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.3038
Electronic spatial extent r2 (Bohr^2): 688.8369
Zero-point vibrational energy (Hartree): 0.121133
Internal energy at 0 K (Hartree): -362.555428
Internal energy at 298.15 K (Hartree): -362.550258
Enthalpy at 298.15 K (Hartree): -362.549314
Free energy at 298.15 K (Hartree): -362.584345
Heat capacity at 298.15 K (cal/mol K): 22.123
Atomization energy at 0 K (kcal/mol): -1458.6101575051
Atomization energy at 298.15 K (kcal/mol): -1468.697992189
Atomization enthalpy at 298.15 K (kcal/mol): -1476.995543696
Atomization free energy at 298.15 K (kcal/mol): -1356.376391225