Molecule SMILES: OC1CC(C=O)C1O
Rotational constants A, B, C (GHz): 2.59139, 2.07828, 1.9495
Dipole moment mu (Debye): 2.9081
Isotropic polarizability alpha (Bohr^3): 60.67
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): -0.0455
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 803.8644
Zero-point vibrational energy (Hartree): 0.130266
Internal energy at 0 K (Hartree): -420.871488
Internal energy at 298.15 K (Hartree): -420.864017
Enthalpy at 298.15 K (Hartree): -420.863073
Free energy at 298.15 K (Hartree): -420.903054
Heat capacity at 298.15 K (cal/mol K): 28.289
Atomization energy at 0 K (kcal/mol): -1532.1931178631
Atomization energy at 298.15 K (kcal/mol): -1541.724979573
Atomization enthalpy at 298.15 K (kcal/mol): -1550.615527085
Atomization free energy at 298.15 K (kcal/mol): -1424.7322016131