Molecule SMILES: C1N2C3C4C5OC5C13C24
Rotational constants A, B, C (GHz): 4.11112, 1.86613, 1.63534
Dipole moment mu (Debye): 1.918
Isotropic polarizability alpha (Bohr^3): 70.4
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0593
HOMO-LUMO gap (Hartree): 0.2856
Electronic spatial extent r2 (Bohr^2): 824.35
Zero-point vibrational energy (Hartree): 0.126357
Internal energy at 0 K (Hartree): -400.59289
Internal energy at 298.15 K (Hartree): -400.58734
Enthalpy at 298.15 K (Hartree): -400.586396
Free energy at 298.15 K (Hartree): -400.622438
Heat capacity at 298.15 K (cal/mol K): 24.307
Atomization energy at 0 K (kcal/mol): -1578.269848715
Atomization energy at 298.15 K (kcal/mol): -1589.008410232
Atomization enthalpy at 298.15 K (kcal/mol): -1597.898330235
Atomization free energy at 298.15 K (kcal/mol): -1467.304922209