Molecule SMILES: O=C1C2CC1COCC2
Rotational constants A, B, C (GHz): 2.30049, 1.73487, 1.53223
Dipole moment mu (Debye): 1.7835
Isotropic polarizability alpha (Bohr^3): 74.74
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 982.0865
Zero-point vibrational energy (Hartree): 0.16163
Internal energy at 0 K (Hartree): -423.036478
Internal energy at 298.15 K (Hartree): -423.029101
Enthalpy at 298.15 K (Hartree): -423.028157
Free energy at 298.15 K (Hartree): -423.068063
Heat capacity at 298.15 K (cal/mol K): 29.557
Atomization energy at 0 K (kcal/mol): -1868.2110096741
Atomization energy at 298.15 K (kcal/mol): -1880.4687704801
Atomization enthalpy at 298.15 K (kcal/mol): -1891.137678498
Atomization free energy at 298.15 K (kcal/mol): -1738.51995959