Molecule SMILES: CC12C3OC1(C)C(=O)C23
Rotational constants A, B, C (GHz): 2.19038, 1.75569, 1.57909
Dipole moment mu (Debye): 3.726
Isotropic polarizability alpha (Bohr^3): 72.41
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 977.6242
Zero-point vibrational energy (Hartree): 0.13377
Internal energy at 0 K (Hartree): -421.788974
Internal energy at 298.15 K (Hartree): -421.780632
Enthalpy at 298.15 K (Hartree): -421.779687
Free energy at 298.15 K (Hartree): -421.82168
Heat capacity at 298.15 K (cal/mol K): 31.381
Atomization energy at 0 K (kcal/mol): -1713.2426420521
Atomization energy at 298.15 K (kcal/mol): -1723.1177511851
Atomization enthalpy at 298.15 K (kcal/mol): -1732.600039684
Atomization free energy at 298.15 K (kcal/mol): -1597.625991329