Molecule SMILES: CC12C3C4OC1C4(C)N23
Rotational constants A, B, C (GHz): 2.96217, 1.73599, 1.52152
Dipole moment mu (Debye): 0.2703
Isotropic polarizability alpha (Bohr^3): 74.22
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0668
HOMO-LUMO gap (Hartree): 0.3061
Electronic spatial extent r2 (Bohr^2): 958.517
Zero-point vibrational energy (Hartree): 0.14727
Internal energy at 0 K (Hartree): -401.867671
Internal energy at 298.15 K (Hartree): -401.860167
Enthalpy at 298.15 K (Hartree): -401.859222
Free energy at 298.15 K (Hartree): -401.89918
Heat capacity at 298.15 K (cal/mol K): 29.847
Atomization energy at 0 K (kcal/mol): -1750.35477933
Atomization energy at 298.15 K (kcal/mol): -1761.644293749
Atomization enthalpy at 298.15 K (kcal/mol): -1771.719578253
Atomization free energy at 298.15 K (kcal/mol): -1627.249436201