Molecule SMILES: C1C2C3C4COC3C4N12
Rotational constants A, B, C (GHz): 4.3754, 1.56478, 1.5075
Dipole moment mu (Debye): 1.0706
Isotropic polarizability alpha (Bohr^3): 73.73
HOMO energy (Hartree): -0.2168
LUMO energy (Hartree): 0.0922
HOMO-LUMO gap (Hartree): 0.309
Electronic spatial extent r2 (Bohr^2): 914.8412
Zero-point vibrational energy (Hartree): 0.15152
Internal energy at 0 K (Hartree): -401.885435
Internal energy at 298.15 K (Hartree): -401.879503
Enthalpy at 298.15 K (Hartree): -401.878559
Free energy at 298.15 K (Hartree): -401.915342
Heat capacity at 298.15 K (cal/mol K): 25.85
Atomization energy at 0 K (kcal/mol): -1761.501849206
Atomization energy at 298.15 K (kcal/mol): -1773.7778077731
Atomization enthalpy at 298.15 K (kcal/mol): -1783.853719786
Atomization free energy at 298.15 K (kcal/mol): -1637.3912366591