Molecule SMILES: CCOC1CC(=O)CO1
Rotational constants A, B, C (GHz): 3.40884, 0.93137, 0.89308
Dipole moment mu (Debye): 2.4877
Isotropic polarizability alpha (Bohr^3): 72.38
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1400.0423
Zero-point vibrational energy (Hartree): 0.157863
Internal energy at 0 K (Hartree): -460.188485
Internal energy at 298.15 K (Hartree): -460.179375
Enthalpy at 298.15 K (Hartree): -460.178431
Free energy at 298.15 K (Hartree): -460.223485
Heat capacity at 298.15 K (cal/mol K): 32.763
Atomization energy at 0 K (kcal/mol): -1826.9209174741
Atomization energy at 298.15 K (kcal/mol): -1838.0905776741
Atomization enthalpy at 298.15 K (kcal/mol): -1848.759485692
Atomization free energy at 298.15 K (kcal/mol): -1699.1167869531