Molecule SMILES: C1C2C3CC4OC3C4N12
Rotational constants A, B, C (GHz): 3.53617, 1.83115, 1.71982
Dipole moment mu (Debye): 1.6447
Isotropic polarizability alpha (Bohr^3): 72.71
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.3065
Electronic spatial extent r2 (Bohr^2): 852.8265
Zero-point vibrational energy (Hartree): 0.152039
Internal energy at 0 K (Hartree): -401.88421
Internal energy at 298.15 K (Hartree): -401.878489
Enthalpy at 298.15 K (Hartree): -401.877545
Free energy at 298.15 K (Hartree): -401.91393
Heat capacity at 298.15 K (cal/mol K): 25.474
Atomization energy at 0 K (kcal/mol): -1760.7331506811
Atomization energy at 298.15 K (kcal/mol): -1773.1415136471
Atomization enthalpy at 298.15 K (kcal/mol): -1783.21742566
Atomization free energy at 298.15 K (kcal/mol): -1636.5051939511