Molecule SMILES: CC1C2C3C4OC3C4N12
Rotational constants A, B, C (GHz): 3.69828, 1.60176, 1.45553
Dipole moment mu (Debye): 1.97
Isotropic polarizability alpha (Bohr^3): 73.87
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.2977
Electronic spatial extent r2 (Bohr^2): 941.5527
Zero-point vibrational energy (Hartree): 0.148845
Internal energy at 0 K (Hartree): -401.841536
Internal energy at 298.15 K (Hartree): -401.834645
Enthalpy at 298.15 K (Hartree): -401.8337
Free energy at 298.15 K (Hartree): -401.873098
Heat capacity at 298.15 K (cal/mol K): 27.883
Atomization energy at 0 K (kcal/mol): -1733.9548316151
Atomization energy at 298.15 K (kcal/mol): -1745.6290090511
Atomization enthalpy at 298.15 K (kcal/mol): -1755.704293555
Atomization free energy at 298.15 K (kcal/mol): -1610.8827464631