Molecule SMILES: OCC(=O)C1CC(O)C1
Rotational constants A, B, C (GHz): 3.55033, 0.98597, 0.88478
Dipole moment mu (Debye): 3.2024
Isotropic polarizability alpha (Bohr^3): 72.59
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): -0.0413
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 1345.0618
Zero-point vibrational energy (Hartree): 0.158182
Internal energy at 0 K (Hartree): -460.164615
Internal energy at 298.15 K (Hartree): -460.155587
Enthalpy at 298.15 K (Hartree): -460.154643
Free energy at 298.15 K (Hartree): -460.199094
Heat capacity at 298.15 K (cal/mol K): 33.663
Atomization energy at 0 K (kcal/mol): -1811.9422776441
Atomization energy at 298.15 K (kcal/mol): -1823.1633935821
Atomization enthalpy at 298.15 K (kcal/mol): -1833.8323016001
Atomization free energy at 298.15 K (kcal/mol): -1683.811214934