Molecule SMILES: C1C2C3C4OC(CN23)C14
Rotational constants A, B, C (GHz): 2.83894, 2.17819, 2.02151
Dipole moment mu (Debye): 2.3261
Isotropic polarizability alpha (Bohr^3): 72.28
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.293
Electronic spatial extent r2 (Bohr^2): 805.7311
Zero-point vibrational energy (Hartree): 0.152591
Internal energy at 0 K (Hartree): -401.923614
Internal energy at 298.15 K (Hartree): -401.917982
Enthalpy at 298.15 K (Hartree): -401.917038
Free energy at 298.15 K (Hartree): -401.953198
Heat capacity at 298.15 K (cal/mol K): 24.99
Atomization energy at 0 K (kcal/mol): -1785.4595153171
Atomization energy at 298.15 K (kcal/mol): -1797.923726584
Atomization enthalpy at 298.15 K (kcal/mol): -1807.999638597
Atomization free energy at 298.15 K (kcal/mol): -1661.146217363