Molecule SMILES: OC12CN3C4C(OC14)C23
Rotational constants A, B, C (GHz): 2.78236, 2.35788, 1.71206
Dipole moment mu (Debye): 0.6033
Isotropic polarizability alpha (Bohr^3): 65.59
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0496
HOMO-LUMO gap (Hartree): 0.2771
Electronic spatial extent r2 (Bohr^2): 807.1326
Zero-point vibrational energy (Hartree): 0.126525
Internal energy at 0 K (Hartree): -437.797909
Internal energy at 298.15 K (Hartree): -437.791955
Enthalpy at 298.15 K (Hartree): -437.791011
Free energy at 298.15 K (Hartree): -437.827842
Heat capacity at 298.15 K (cal/mol K): 25.565
Atomization energy at 0 K (kcal/mol): -1570.245263623
Atomization energy at 298.15 K (kcal/mol): -1580.729683995
Atomization enthalpy at 298.15 K (kcal/mol): -1589.619603998
Atomization free energy at 298.15 K (kcal/mol): -1459.26590441