Molecule SMILES: CC12C(O)C1OC21CC1
Rotational constants A, B, C (GHz): 2.30808, 1.67712, 1.3555
Dipole moment mu (Debye): 1.826
Isotropic polarizability alpha (Bohr^3): 75.26
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0652
HOMO-LUMO gap (Hartree): 0.2887
Electronic spatial extent r2 (Bohr^2): 1047.7746
Zero-point vibrational energy (Hartree): 0.157463
Internal energy at 0 K (Hartree): -422.962488
Internal energy at 298.15 K (Hartree): -422.953917
Enthalpy at 298.15 K (Hartree): -422.952973
Free energy at 298.15 K (Hartree): -422.995158
Heat capacity at 298.15 K (cal/mol K): 33.519
Atomization energy at 0 K (kcal/mol): -1821.7816187641
Atomization energy at 298.15 K (kcal/mol): -1833.290133824
Atomization enthalpy at 298.15 K (kcal/mol): -1843.959041842
Atomization free energy at 298.15 K (kcal/mol): -1692.771415945