Molecule SMILES: CC1COC(CO)O1
Rotational constants A, B, C (GHz): 3.12767, 1.78092, 1.55552
Dipole moment mu (Debye): 2.1614
Isotropic polarizability alpha (Bohr^3): 63.86
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.3292
Electronic spatial extent r2 (Bohr^2): 911.0607
Zero-point vibrational energy (Hartree): 0.153761
Internal energy at 0 K (Hartree): -422.078582
Internal energy at 298.15 K (Hartree): -422.070445
Enthalpy at 298.15 K (Hartree): -422.069501
Free energy at 298.15 K (Hartree): -422.111325
Heat capacity at 298.15 K (cal/mol K): 29.802
Atomization energy at 0 K (kcal/mol): -1661.8038467951
Atomization energy at 298.15 K (kcal/mol): -1672.694892999
Atomization enthalpy at 298.15 K (kcal/mol): -1682.771432521
Atomization free energy at 298.15 K (kcal/mol): -1541.7105468661