Molecule SMILES: OC1C=CC23CC12OC3
Rotational constants A, B, C (GHz): 2.89662, 1.73934, 1.45462
Dipole moment mu (Debye): 2.4164
Isotropic polarizability alpha (Bohr^3): 72.05
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): -0.0014
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 939.1958
Zero-point vibrational energy (Hartree): 0.136527
Internal energy at 0 K (Hartree): -421.760001
Internal energy at 298.15 K (Hartree): -421.752696
Enthalpy at 298.15 K (Hartree): -421.751752
Free energy at 298.15 K (Hartree): -421.791389
Heat capacity at 298.15 K (cal/mol K): 29.251
Atomization energy at 0 K (kcal/mol): -1695.0618237951
Atomization energy at 298.15 K (kcal/mol): -1705.5876597611
Atomization enthalpy at 298.15 K (kcal/mol): -1715.070575769
Atomization free energy at 298.15 K (kcal/mol): -1578.6181162101