Molecule SMILES: C1C=CC2OC2C2OC12
Rotational constants A, B, C (GHz): 2.54138, 2.02511, 1.36847
Dipole moment mu (Debye): 2.8648
Isotropic polarizability alpha (Bohr^3): 72.12
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0109
HOMO-LUMO gap (Hartree): 0.2353
Electronic spatial extent r2 (Bohr^2): 942.4343
Zero-point vibrational energy (Hartree): 0.137751
Internal energy at 0 K (Hartree): -421.786831
Internal energy at 298.15 K (Hartree): -421.780002
Enthalpy at 298.15 K (Hartree): -421.779058
Free energy at 298.15 K (Hartree): -421.817752
Heat capacity at 298.15 K (cal/mol K): 27.764
Atomization energy at 0 K (kcal/mol): -1711.8978902651
Atomization energy at 298.15 K (kcal/mol): -1722.7224205151
Atomization enthalpy at 298.15 K (kcal/mol): -1732.2053365231
Atomization free energy at 298.15 K (kcal/mol): -1595.161135977