Molecule SMILES: C1OC1C12CC1OCO2
Rotational constants A, B, C (GHz): 4.08991, 1.231, 1.10711
Dipole moment mu (Debye): 1.2744
Isotropic polarizability alpha (Bohr^3): 67.53
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3099
Electronic spatial extent r2 (Bohr^2): 1103.3685
Zero-point vibrational energy (Hartree): 0.135802
Internal energy at 0 K (Hartree): -458.906817
Internal energy at 298.15 K (Hartree): -458.899225
Enthalpy at 298.15 K (Hartree): -458.89828
Free energy at 298.15 K (Hartree): -458.939256
Heat capacity at 298.15 K (cal/mol K): 28.8
Atomization energy at 0 K (kcal/mol): -1650.5143323761
Atomization energy at 298.15 K (kcal/mol): -1660.8594457501
Atomization enthalpy at 298.15 K (kcal/mol): -1670.3417342491
Atomization free energy at 298.15 K (kcal/mol): -1534.4741130781