Molecule SMILES: CC12CC3C(CO1)OC23
Rotational constants A, B, C (GHz): 2.75886, 1.85864, 1.70046
Dipole moment mu (Debye): 2.0771
Isotropic polarizability alpha (Bohr^3): 73.76
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.2995
Electronic spatial extent r2 (Bohr^2): 913.617
Zero-point vibrational energy (Hartree): 0.160663
Internal energy at 0 K (Hartree): -422.99166
Internal energy at 298.15 K (Hartree): -422.984683
Enthalpy at 298.15 K (Hartree): -422.983739
Free energy at 298.15 K (Hartree): -423.022473
Heat capacity at 298.15 K (cal/mol K): 29.217
Atomization energy at 0 K (kcal/mol): -1840.0873113121
Atomization energy at 298.15 K (kcal/mol): -1852.5960757181
Atomization enthalpy at 298.15 K (kcal/mol): -1863.2649837361
Atomization free energy at 298.15 K (kcal/mol): -1709.9118242801