Molecule SMILES: CC(=O)OCC1(C)CO1
Rotational constants A, B, C (GHz): 3.64319, 0.8395, 0.7838
Dipole moment mu (Debye): 1.7736
Isotropic polarizability alpha (Bohr^3): 72.99
HOMO energy (Hartree): -0.2704
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.2845
Electronic spatial extent r2 (Bohr^2): 1522.5725
Zero-point vibrational energy (Hartree): 0.155683
Internal energy at 0 K (Hartree): -460.184102
Internal energy at 298.15 K (Hartree): -460.173927
Enthalpy at 298.15 K (Hartree): -460.172983
Free energy at 298.15 K (Hartree): -460.221084
Heat capacity at 298.15 K (cal/mol K): 35.186
Atomization energy at 0 K (kcal/mol): -1824.1705455271
Atomization energy at 298.15 K (kcal/mol): -1834.671908642
Atomization enthalpy at 298.15 K (kcal/mol): -1845.34081666
Atomization free energy at 298.15 K (kcal/mol): -1697.6101378441