Molecule SMILES: CC1(O)CC2OC2C1
Rotational constants A, B, C (GHz): 3.65059, 1.7525, 1.74192
Dipole moment mu (Debye): 1.1484
Isotropic polarizability alpha (Bohr^3): 66.36
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.3335
Electronic spatial extent r2 (Bohr^2): 851.3208
Zero-point vibrational energy (Hartree): 0.153742
Internal energy at 0 K (Hartree): -384.938555
Internal energy at 298.15 K (Hartree): -384.931137
Enthalpy at 298.15 K (Hartree): -384.930193
Free energy at 298.15 K (Hartree): -384.9696
Heat capacity at 298.15 K (cal/mol K): 29.662
Atomization energy at 0 K (kcal/mol): -1710.6114968151
Atomization energy at 298.15 K (kcal/mol): -1721.954349499
Atomization enthalpy at 298.15 K (kcal/mol): -1732.030889021
Atomization free energy at 298.15 K (kcal/mol): -1589.708710276