Molecule SMILES: CC1(O)C2CC(CO)C12
Rotational constants A, B, C (GHz): 3.26505, 1.02824, 0.95049
Dipole moment mu (Debye): 1.3909
Isotropic polarizability alpha (Bohr^3): 78.93
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0752
HOMO-LUMO gap (Hartree): 0.3161
Electronic spatial extent r2 (Bohr^2): 1322.2412
Zero-point vibrational energy (Hartree): 0.180998
Internal energy at 0 K (Hartree): -424.182141
Internal energy at 298.15 K (Hartree): -424.172604
Enthalpy at 298.15 K (Hartree): -424.17166
Free energy at 298.15 K (Hartree): -424.216143
Heat capacity at 298.15 K (cal/mol K): 36.534
Atomization energy at 0 K (kcal/mol): -1959.2732332271
Atomization energy at 298.15 K (kcal/mol): -1971.952680081
Atomization enthalpy at 298.15 K (kcal/mol): -1983.807580109
Atomization free energy at 298.15 K (kcal/mol): -1817.7279106241