Molecule SMILES: OC1CC1(O)COC=O
Rotational constants A, B, C (GHz): 4.44719, 0.81177, 0.76742
Dipole moment mu (Debye): 1.7583
Isotropic polarizability alpha (Bohr^3): 66.48
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0018
HOMO-LUMO gap (Hartree): 0.2547
Electronic spatial extent r2 (Bohr^2): 1457.1994
Zero-point vibrational energy (Hartree): 0.13301
Internal energy at 0 K (Hartree): -496.091616
Internal energy at 298.15 K (Hartree): -496.08217
Enthalpy at 298.15 K (Hartree): -496.081225
Free energy at 298.15 K (Hartree): -496.126727
Heat capacity at 298.15 K (cal/mol K): 33.875
Atomization energy at 0 K (kcal/mol): -1629.8015153041
Atomization energy at 298.15 K (kcal/mol): -1638.982599483
Atomization enthalpy at 298.15 K (kcal/mol): -1648.464887982
Atomization free energy at 298.15 K (kcal/mol): -1515.181976382