Molecule SMILES: CC1OCC1O
Rotational constants A, B, C (GHz): 4.53978, 4.15272, 2.54101
Dipole moment mu (Debye): 2.3269
Isotropic polarizability alpha (Bohr^3): 49.4
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0626
HOMO-LUMO gap (Hartree): 0.3069
Electronic spatial extent r2 (Bohr^2): 539.14
Zero-point vibrational energy (Hartree): 0.118783
Internal energy at 0 K (Hartree): -307.544728
Internal energy at 298.15 K (Hartree): -307.538101
Enthalpy at 298.15 K (Hartree): -307.537157
Free energy at 298.15 K (Hartree): -307.575262
Heat capacity at 298.15 K (cal/mol K): 23.068
Atomization energy at 0 K (kcal/mol): -1271.5202316821
Atomization energy at 298.15 K (kcal/mol): -1279.803977991
Atomization enthalpy at 298.15 K (kcal/mol): -1287.509788511
Atomization free energy at 298.15 K (kcal/mol): -1181.921986626