Molecule SMILES: COC1C2OCC12O
Rotational constants A, B, C (GHz): 3.56377, 1.75168, 1.43903
Dipole moment mu (Debye): 1.7047
Isotropic polarizability alpha (Bohr^3): 60.94
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0655
HOMO-LUMO gap (Hartree): 0.2915
Electronic spatial extent r2 (Bohr^2): 900.3153
Zero-point vibrational energy (Hartree): 0.128529
Internal energy at 0 K (Hartree): -420.802176
Internal energy at 298.15 K (Hartree): -420.794165
Enthalpy at 298.15 K (Hartree): -420.793221
Free energy at 298.15 K (Hartree): -420.834609
Heat capacity at 298.15 K (cal/mol K): 28.995
Atomization energy at 0 K (kcal/mol): -1488.699214055
Atomization energy at 298.15 K (kcal/mol): -1497.8922209051
Atomization enthalpy at 298.15 K (kcal/mol): -1506.782768417
Atomization free energy at 298.15 K (kcal/mol): -1381.7823481081