Molecule SMILES: CC1OC2(C)C(CO)C12
Rotational constants A, B, C (GHz): 1.98575, 1.48854, 1.03114
Dipole moment mu (Debye): 2.8592
Isotropic polarizability alpha (Bohr^3): 79.44
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.3037
Electronic spatial extent r2 (Bohr^2): 1258.1143
Zero-point vibrational energy (Hartree): 0.180656
Internal energy at 0 K (Hartree): -424.185212
Internal energy at 298.15 K (Hartree): -424.175504
Enthalpy at 298.15 K (Hartree): -424.17456
Free energy at 298.15 K (Hartree): -424.219475
Heat capacity at 298.15 K (cal/mol K): 36.327
Atomization energy at 0 K (kcal/mol): -1961.200313366
Atomization energy at 298.15 K (kcal/mol): -1973.7724561811
Atomization enthalpy at 298.15 K (kcal/mol): -1985.627356209
Atomization free energy at 298.15 K (kcal/mol): -1819.8187706121