Molecule SMILES: CC1(C)CC11CC(=O)O1
Rotational constants A, B, C (GHz): 3.35627, 1.11958, 1.0256
Dipole moment mu (Debye): 4.1065
Isotropic polarizability alpha (Bohr^3): 76.74
HOMO energy (Hartree): -0.2661
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2774
Electronic spatial extent r2 (Bohr^2): 1238.7027
Zero-point vibrational energy (Hartree): 0.157268
Internal energy at 0 K (Hartree): -423.04819
Internal energy at 298.15 K (Hartree): -423.039245
Enthalpy at 298.15 K (Hartree): -423.038301
Free energy at 298.15 K (Hartree): -423.081546
Heat capacity at 298.15 K (cal/mol K): 33.949
Atomization energy at 0 K (kcal/mol): -1875.5603950821
Atomization energy at 298.15 K (kcal/mol): -1886.8342217761
Atomization enthalpy at 298.15 K (kcal/mol): -1897.503129794
Atomization free energy at 298.15 K (kcal/mol): -1746.9806634371