Molecule SMILES: CC12OCC1=CC1OC21
Rotational constants A, B, C (GHz): 2.78249, 1.80342, 1.50679
Dipole moment mu (Debye): 2.474
Isotropic polarizability alpha (Bohr^3): 73.22
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.2301
Electronic spatial extent r2 (Bohr^2): 932.4972
Zero-point vibrational energy (Hartree): 0.135779
Internal energy at 0 K (Hartree): -421.76348
Internal energy at 298.15 K (Hartree): -421.756176
Enthalpy at 298.15 K (Hartree): -421.755231
Free energy at 298.15 K (Hartree): -421.794857
Heat capacity at 298.15 K (cal/mol K): 28.995
Atomization energy at 0 K (kcal/mol): -1697.2449276061
Atomization energy at 298.15 K (kcal/mol): -1707.771391081
Atomization enthalpy at 298.15 K (kcal/mol): -1717.25367958
Atomization free energy at 298.15 K (kcal/mol): -1580.7943174221