Molecule SMILES: COC1C2CC(=O)C12O
Rotational constants A, B, C (GHz): 2.36952, 1.3905, 1.26545
Dipole moment mu (Debye): 2.0683
Isotropic polarizability alpha (Bohr^3): 70.44
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.011
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 1095.3456
Zero-point vibrational energy (Hartree): 0.133759
Internal energy at 0 K (Hartree): -458.934698
Internal energy at 298.15 K (Hartree): -458.925834
Enthalpy at 298.15 K (Hartree): -458.92489
Free energy at 298.15 K (Hartree): -458.968585
Heat capacity at 298.15 K (cal/mol K): 32.349
Atomization energy at 0 K (kcal/mol): -1668.0099108051
Atomization energy at 298.15 K (kcal/mol): -1677.5568327311
Atomization enthalpy at 298.15 K (kcal/mol): -1687.0397487391
Atomization free energy at 298.15 K (kcal/mol): -1552.878324539