Molecule SMILES: CC1OCC1(O)C=O
Rotational constants A, B, C (GHz): 2.82971, 1.7544, 1.6151
Dipole moment mu (Debye): 2.5295
Isotropic polarizability alpha (Bohr^3): 61.05
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): -0.0403
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 890.5905
Zero-point vibrational energy (Hartree): 0.127346
Internal energy at 0 K (Hartree): -420.861807
Internal energy at 298.15 K (Hartree): -420.853205
Enthalpy at 298.15 K (Hartree): -420.85226
Free energy at 298.15 K (Hartree): -420.8955
Heat capacity at 298.15 K (cal/mol K): 30.228
Atomization energy at 0 K (kcal/mol): -1526.1182032341
Atomization energy at 298.15 K (kcal/mol): -1534.940352265
Atomization enthalpy at 298.15 K (kcal/mol): -1543.830272268
Atomization free energy at 298.15 K (kcal/mol): -1419.991998627