Molecule SMILES: CC12CC3OC(C1)C3O2
Rotational constants A, B, C (GHz): 3.20611, 1.7135, 1.64514
Dipole moment mu (Debye): 0.7987
Isotropic polarizability alpha (Bohr^3): 72.93
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3197
Electronic spatial extent r2 (Bohr^2): 917.241
Zero-point vibrational energy (Hartree): 0.161684
Internal energy at 0 K (Hartree): -423.035466
Internal energy at 298.15 K (Hartree): -423.028759
Enthalpy at 298.15 K (Hartree): -423.027815
Free energy at 298.15 K (Hartree): -423.066062
Heat capacity at 298.15 K (cal/mol K): 28.539
Atomization energy at 0 K (kcal/mol): -1867.5759705661
Atomization energy at 298.15 K (kcal/mol): -1880.254162402
Atomization enthalpy at 298.15 K (kcal/mol): -1890.92307042
Atomization free energy at 298.15 K (kcal/mol): -1737.264314081