Molecule SMILES: COC1C2CC3C2OC13
Rotational constants A, B, C (GHz): 3.25764, 1.50619, 1.27823
Dipole moment mu (Debye): 0.8804
Isotropic polarizability alpha (Bohr^3): 74.19
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.3049
Electronic spatial extent r2 (Bohr^2): 1041.3574
Zero-point vibrational energy (Hartree): 0.160785
Internal energy at 0 K (Hartree): -422.96551
Internal energy at 298.15 K (Hartree): -422.958217
Enthalpy at 298.15 K (Hartree): -422.957273
Free energy at 298.15 K (Hartree): -422.997372
Heat capacity at 298.15 K (cal/mol K): 28.963
Atomization energy at 0 K (kcal/mol): -1823.6779509621
Atomization energy at 298.15 K (kcal/mol): -1835.9884225241
Atomization enthalpy at 298.15 K (kcal/mol): -1846.657330542
Atomization free energy at 298.15 K (kcal/mol): -1694.160720871