Molecule SMILES: COC1COCC11CN1
Rotational constants A, B, C (GHz): 2.19649, 1.59012, 1.0312
Dipole moment mu (Debye): 2.4638
Isotropic polarizability alpha (Bohr^3): 75.07
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0647
HOMO-LUMO gap (Hartree): 0.303
Electronic spatial extent r2 (Bohr^2): 1195.4246
Zero-point vibrational energy (Hartree): 0.171288
Internal energy at 0 K (Hartree): -440.241475
Internal energy at 298.15 K (Hartree): -440.232533
Enthalpy at 298.15 K (Hartree): -440.231589
Free energy at 298.15 K (Hartree): -440.276176
Heat capacity at 298.15 K (cal/mol K): 32.653
Atomization energy at 0 K (kcal/mol): -1847.9016808891
Atomization energy at 298.15 K (kcal/mol): -1860.065315345
Atomization enthalpy at 298.15 K (kcal/mol): -1871.327219368
Atomization free energy at 298.15 K (kcal/mol): -1713.172361044