Molecule SMILES: CC12OC3C4C1CN4C23
Rotational constants A, B, C (GHz): 2.89806, 2.20122, 1.69335
Dipole moment mu (Debye): 1.2145
Isotropic polarizability alpha (Bohr^3): 72.99
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0638
HOMO-LUMO gap (Hartree): 0.2903
Electronic spatial extent r2 (Bohr^2): 854.7893
Zero-point vibrational energy (Hartree): 0.149703
Internal energy at 0 K (Hartree): -401.875054
Internal energy at 298.15 K (Hartree): -401.868672
Enthalpy at 298.15 K (Hartree): -401.867728
Free energy at 298.15 K (Hartree): -401.9054
Heat capacity at 298.15 K (cal/mol K): 27.059
Atomization energy at 0 K (kcal/mol): -1754.987678277
Atomization energy at 298.15 K (kcal/mol): -1766.981257794
Atomization enthalpy at 298.15 K (kcal/mol): -1777.057169807
Atomization free energy at 298.15 K (kcal/mol): -1631.152542181