Molecule SMILES: C1CC12CC(=O)OCO2
Rotational constants A, B, C (GHz): 3.1183, 1.40369, 1.10927
Dipole moment mu (Debye): 3.73
Isotropic polarizability alpha (Bohr^3): 68.28
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): 0.0073
HOMO-LUMO gap (Hartree): 0.2705
Electronic spatial extent r2 (Bohr^2): 1090.8106
Zero-point vibrational energy (Hartree): 0.136485
Internal energy at 0 K (Hartree): -458.984479
Internal energy at 298.15 K (Hartree): -458.976808
Enthalpy at 298.15 K (Hartree): -458.975864
Free energy at 298.15 K (Hartree): -459.016958
Heat capacity at 298.15 K (cal/mol K): 29.415
Atomization energy at 0 K (kcal/mol): -1699.2479363341
Atomization energy at 298.15 K (kcal/mol): -1709.543476497
Atomization enthalpy at 298.15 K (kcal/mol): -1719.026392505
Atomization free energy at 298.15 K (kcal/mol): -1583.232817396