Molecule SMILES: CC1(O)C2C3OC2C13C
Rotational constants A, B, C (GHz): 2.60815, 1.60606, 1.43612
Dipole moment mu (Debye): 2.6114
Isotropic polarizability alpha (Bohr^3): 74.63
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0661
HOMO-LUMO gap (Hartree): 0.2919
Electronic spatial extent r2 (Bohr^2): 1013.8611
Zero-point vibrational energy (Hartree): 0.156602
Internal energy at 0 K (Hartree): -422.938902
Internal energy at 298.15 K (Hartree): -422.930353
Enthalpy at 298.15 K (Hartree): -422.929409
Free energy at 298.15 K (Hartree): -422.971268
Heat capacity at 298.15 K (cal/mol K): 33.664
Atomization energy at 0 K (kcal/mol): -1806.98119149
Atomization energy at 298.15 K (kcal/mol): -1818.5035117481
Atomization enthalpy at 298.15 K (kcal/mol): -1829.172419766
Atomization free energy at 298.15 K (kcal/mol): -1677.7802259351