Molecule SMILES: C(CO)C(CCO)O
Rotational constants A, B, C (GHz): 5.8872, 0.71283, 0.66221
Dipole moment mu (Debye): 1.3464
Isotropic polarizability alpha (Bohr^3): 68.17
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0685
HOMO-LUMO gap (Hartree): 0.3265
Electronic spatial extent r2 (Bohr^2): 1664.1213
Zero-point vibrational energy (Hartree): 0.174576
Internal energy at 0 K (Hartree): -423.261808
Internal energy at 298.15 K (Hartree): -423.251415
Enthalpy at 298.15 K (Hartree): -423.250471
Free energy at 298.15 K (Hartree): -423.297746
Heat capacity at 298.15 K (cal/mol K): 36.02
Atomization energy at 0 K (kcal/mol): -1776.437190915
Atomization energy at 298.15 K (kcal/mol): -1787.6896823031
Atomization enthalpy at 298.15 K (kcal/mol): -1798.952213835
Atomization free energy at 298.15 K (kcal/mol): -1644.977820469