Molecule SMILES: CC12OC3C4CC1N4C23
Rotational constants A, B, C (GHz): 3.10973, 1.94893, 1.7976
Dipole moment mu (Debye): 0.5192
Isotropic polarizability alpha (Bohr^3): 73.19
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): 0.0478
HOMO-LUMO gap (Hartree): 0.2675
Electronic spatial extent r2 (Bohr^2): 859.7805
Zero-point vibrational energy (Hartree): 0.149338
Internal energy at 0 K (Hartree): -401.865222
Internal energy at 298.15 K (Hartree): -401.858759
Enthalpy at 298.15 K (Hartree): -401.857815
Free energy at 298.15 K (Hartree): -401.895609
Heat capacity at 298.15 K (cal/mol K): 27.297
Atomization energy at 0 K (kcal/mol): -1748.8180097891
Atomization energy at 298.15 K (kcal/mol): -1760.7607610771
Atomization enthalpy at 298.15 K (kcal/mol): -1770.83667309
Atomization free energy at 298.15 K (kcal/mol): -1625.008601562