Molecule SMILES: CC12OC3C4CN4C1C23
Rotational constants A, B, C (GHz): 3.46216, 1.65847, 1.58506
Dipole moment mu (Debye): 1.228
Isotropic polarizability alpha (Bohr^3): 74.17
HOMO energy (Hartree): -0.2035
LUMO energy (Hartree): 0.0626
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 924.7402
Zero-point vibrational energy (Hartree): 0.148829
Internal energy at 0 K (Hartree): -401.87351
Internal energy at 298.15 K (Hartree): -401.8667
Enthalpy at 298.15 K (Hartree): -401.865756
Free energy at 298.15 K (Hartree): -401.904269
Heat capacity at 298.15 K (cal/mol K): 28.385
Atomization energy at 0 K (kcal/mol): -1754.0188043811
Atomization energy at 298.15 K (kcal/mol): -1765.743810046
Atomization enthalpy at 298.15 K (kcal/mol): -1775.819722059
Atomization free energy at 298.15 K (kcal/mol): -1630.442829502