Molecule SMILES: CC12C3C4OC(=NC14)N23
Rotational constants A, B, C (GHz): 3.68675, 1.98554, 1.70101
Dipole moment mu (Debye): 4.1588
Isotropic polarizability alpha (Bohr^3): 67.33
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): -0.0692
HOMO-LUMO gap (Hartree): 0.1485
Electronic spatial extent r2 (Bohr^2): 811.494
Zero-point vibrational energy (Hartree): 0.110718
Internal energy at 0 K (Hartree): -416.633424
Internal energy at 298.15 K (Hartree): -416.626837
Enthalpy at 298.15 K (Hartree): -416.625892
Free energy at 298.15 K (Hartree): -416.663833
Heat capacity at 298.15 K (cal/mol K): 27.146
Atomization energy at 0 K (kcal/mol): -1455.1011271771
Atomization energy at 298.15 K (kcal/mol): -1464.2997816081
Atomization enthalpy at 298.15 K (kcal/mol): -1472.5960780971
Atomization free energy at 298.15 K (kcal/mol): -1351.053859887