Molecule SMILES: C1C2OC3C4CC3N4C12
Rotational constants A, B, C (GHz): 3.67042, 1.78788, 1.52084
Dipole moment mu (Debye): 0.2499
Isotropic polarizability alpha (Bohr^3): 74.78
HOMO energy (Hartree): -0.211
LUMO energy (Hartree): 0.0915
HOMO-LUMO gap (Hartree): 0.3025
Electronic spatial extent r2 (Bohr^2): 901.0322
Zero-point vibrational energy (Hartree): 0.150272
Internal energy at 0 K (Hartree): -401.854124
Internal energy at 298.15 K (Hartree): -401.847969
Enthalpy at 298.15 K (Hartree): -401.847025
Free energy at 298.15 K (Hartree): -401.884238
Heat capacity at 298.15 K (cal/mol K): 26.742
Atomization energy at 0 K (kcal/mol): -1741.8539149071
Atomization energy at 298.15 K (kcal/mol): -1753.989938967
Atomization enthalpy at 298.15 K (kcal/mol): -1764.06585098
Atomization free energy at 298.15 K (kcal/mol): -1617.873196723