Molecule SMILES: O=C1C2COC2C11CC1
Rotational constants A, B, C (GHz): 2.58099, 1.73121, 1.24337
Dipole moment mu (Debye): 1.85
Isotropic polarizability alpha (Bohr^3): 73.73
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.0283
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1020.4067
Zero-point vibrational energy (Hartree): 0.135938
Internal energy at 0 K (Hartree): -421.792373
Internal energy at 298.15 K (Hartree): -421.784745
Enthalpy at 298.15 K (Hartree): -421.783801
Free energy at 298.15 K (Hartree): -421.824805
Heat capacity at 298.15 K (cal/mol K): 28.9
Atomization energy at 0 K (kcal/mol): -1715.3755451431
Atomization energy at 298.15 K (kcal/mol): -1725.6986957021
Atomization enthalpy at 298.15 K (kcal/mol): -1735.18161171
Atomization free energy at 298.15 K (kcal/mol): -1599.586956954