Molecule SMILES: CC12CN3C4C3C1OC24
Rotational constants A, B, C (GHz): 2.88923, 2.21091, 1.67588
Dipole moment mu (Debye): 1.2407
Isotropic polarizability alpha (Bohr^3): 72.28
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3027
Electronic spatial extent r2 (Bohr^2): 855.8312
Zero-point vibrational energy (Hartree): 0.150379
Internal energy at 0 K (Hartree): -401.906109
Internal energy at 298.15 K (Hartree): -401.899802
Enthalpy at 298.15 K (Hartree): -401.898858
Free energy at 298.15 K (Hartree): -401.93631
Heat capacity at 298.15 K (cal/mol K): 27.009
Atomization energy at 0 K (kcal/mol): -1774.4749702721
Atomization energy at 298.15 K (kcal/mol): -1786.5156129641
Atomization enthalpy at 298.15 K (kcal/mol): -1796.591524977
Atomization free energy at 298.15 K (kcal/mol): -1650.548845371