Molecule SMILES: OC1C2C1C1(O)CC21O
Rotational constants A, B, C (GHz): 2.76918, 1.32921, 1.08532
Dipole moment mu (Debye): 1.6684
Isotropic polarizability alpha (Bohr^3): 68.28
HOMO energy (Hartree): -0.203
LUMO energy (Hartree): 0.0646
HOMO-LUMO gap (Hartree): 0.2675
Electronic spatial extent r2 (Bohr^2): 1127.1365
Zero-point vibrational energy (Hartree): 0.132502
Internal energy at 0 K (Hartree): -458.859331
Internal energy at 298.15 K (Hartree): -458.850352
Enthalpy at 298.15 K (Hartree): -458.849407
Free energy at 298.15 K (Hartree): -458.8927
Heat capacity at 298.15 K (cal/mol K): 34.247
Atomization energy at 0 K (kcal/mol): -1620.7164400021
Atomization energy at 298.15 K (kcal/mol): -1630.1911983931
Atomization enthalpy at 298.15 K (kcal/mol): -1639.673486892
Atomization free energy at 298.15 K (kcal/mol): -1505.2598040741