Molecule SMILES: CCC1OCC1(O)C=O
Rotational constants A, B, C (GHz): 2.50685, 1.11927, 1.08402
Dipole moment mu (Debye): 2.6373
Isotropic polarizability alpha (Bohr^3): 72.32
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): -0.0393
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1260.3338
Zero-point vibrational energy (Hartree): 0.15578
Internal energy at 0 K (Hartree): -460.150592
Internal energy at 298.15 K (Hartree): -460.140597
Enthalpy at 298.15 K (Hartree): -460.139653
Free energy at 298.15 K (Hartree): -460.186523
Heat capacity at 298.15 K (cal/mol K): 35.104
Atomization energy at 0 K (kcal/mol): -1803.1427189371
Atomization energy at 298.15 K (kcal/mol): -1813.757033672
Atomization enthalpy at 298.15 K (kcal/mol): -1824.42594169
Atomization free energy at 298.15 K (kcal/mol): -1675.9227992951