Molecule SMILES: CC1(O)C2OC2C1O
Rotational constants A, B, C (GHz): 2.74877, 2.16613, 1.81647
Dipole moment mu (Debye): 0.8328
Isotropic polarizability alpha (Bohr^3): 59.51
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0666
HOMO-LUMO gap (Hartree): 0.3083
Electronic spatial extent r2 (Bohr^2): 806.5434
Zero-point vibrational energy (Hartree): 0.128334
Internal energy at 0 K (Hartree): -420.830623
Internal energy at 298.15 K (Hartree): -420.822794
Enthalpy at 298.15 K (Hartree): -420.821849
Free energy at 298.15 K (Hartree): -420.862212
Heat capacity at 298.15 K (cal/mol K): 30.016
Atomization energy at 0 K (kcal/mol): -1506.5499625781
Atomization energy at 298.15 K (kcal/mol): -1515.857176066
Atomization enthalpy at 298.15 K (kcal/mol): -1524.747096069
Atomization free energy at 298.15 K (kcal/mol): -1399.1034790351