Molecule SMILES: CCC1CC2(O)C(O)C12
Rotational constants A, B, C (GHz): 2.80177, 1.14751, 0.97287
Dipole moment mu (Debye): 1.9718
Isotropic polarizability alpha (Bohr^3): 78.86
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.3011
Electronic spatial extent r2 (Bohr^2): 1307.9616
Zero-point vibrational energy (Hartree): 0.181214
Internal energy at 0 K (Hartree): -424.191622
Internal energy at 298.15 K (Hartree): -424.182146
Enthalpy at 298.15 K (Hartree): -424.181202
Free energy at 298.15 K (Hartree): -424.225448
Heat capacity at 298.15 K (cal/mol K): 36.454
Atomization energy at 0 K (kcal/mol): -1965.2226460561
Atomization energy at 298.15 K (kcal/mol): -1977.9403709591
Atomization enthalpy at 298.15 K (kcal/mol): -1989.795270987
Atomization free energy at 298.15 K (kcal/mol): -1823.566881869