Molecule SMILES: OC12COC1CC1OC21
Rotational constants A, B, C (GHz): 2.46373, 1.86318, 1.58015
Dipole moment mu (Debye): 3.3065
Isotropic polarizability alpha (Bohr^3): 66.4
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0522
HOMO-LUMO gap (Hartree): 0.2954
Electronic spatial extent r2 (Bohr^2): 915.9456
Zero-point vibrational energy (Hartree): 0.136279
Internal energy at 0 K (Hartree): -458.926576
Internal energy at 298.15 K (Hartree): -458.9193
Enthalpy at 298.15 K (Hartree): -458.918356
Free energy at 298.15 K (Hartree): -458.957993
Heat capacity at 298.15 K (cal/mol K): 28.935
Atomization energy at 0 K (kcal/mol): -1662.9132827071
Atomization energy at 298.15 K (kcal/mol): -1673.456688925
Atomization enthalpy at 298.15 K (kcal/mol): -1682.939604933
Atomization free energy at 298.15 K (kcal/mol): -1546.231749211