Molecule SMILES: CC1(O)C2C3C2C1C3O
Rotational constants A, B, C (GHz): 3.16707, 1.39731, 1.26317
Dipole moment mu (Debye): 0.6569
Isotropic polarizability alpha (Bohr^3): 74.14
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0714
HOMO-LUMO gap (Hartree): 0.3114
Electronic spatial extent r2 (Bohr^2): 1060.7634
Zero-point vibrational energy (Hartree): 0.158268
Internal energy at 0 K (Hartree): -422.966595
Internal energy at 298.15 K (Hartree): -422.958389
Enthalpy at 298.15 K (Hartree): -422.957445
Free energy at 298.15 K (Hartree): -422.998556
Heat capacity at 298.15 K (cal/mol K): 33.305
Atomization energy at 0 K (kcal/mol): -1824.3587982271
Atomization energy at 298.15 K (kcal/mol): -1836.096354072
Atomization enthalpy at 298.15 K (kcal/mol): -1846.76526209
Atomization free energy at 298.15 K (kcal/mol): -1694.9036915271