Molecule SMILES: CC1(O)C2C3OC3(C)C12
Rotational constants A, B, C (GHz): 3.09118, 1.36482, 1.18845
Dipole moment mu (Debye): 2.5608
Isotropic polarizability alpha (Bohr^3): 74.9
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0687
HOMO-LUMO gap (Hartree): 0.3119
Electronic spatial extent r2 (Bohr^2): 1104.5796
Zero-point vibrational energy (Hartree): 0.156702
Internal energy at 0 K (Hartree): -422.970801
Internal energy at 298.15 K (Hartree): -422.962097
Enthalpy at 298.15 K (Hartree): -422.961153
Free energy at 298.15 K (Hartree): -423.003367
Heat capacity at 298.15 K (cal/mol K): 34.251
Atomization energy at 0 K (kcal/mol): -1826.9981010811
Atomization energy at 298.15 K (kcal/mol): -1838.4231574441
Atomization enthalpy at 298.15 K (kcal/mol): -1849.0920654621
Atomization free energy at 298.15 K (kcal/mol): -1697.9226373261