Molecule SMILES: COC1C2CC(CO)C12
Rotational constants A, B, C (GHz): 2.53892, 1.17939, 0.99722
Dipole moment mu (Debye): 2.7385
Isotropic polarizability alpha (Bohr^3): 78.57
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.313
Electronic spatial extent r2 (Bohr^2): 1294.6337
Zero-point vibrational energy (Hartree): 0.181951
Internal energy at 0 K (Hartree): -424.17428
Internal energy at 298.15 K (Hartree): -424.164873
Enthalpy at 298.15 K (Hartree): -424.163929
Free energy at 298.15 K (Hartree): -424.208716
Heat capacity at 298.15 K (cal/mol K): 34.818
Atomization energy at 0 K (kcal/mol): -1954.3403849781
Atomization energy at 298.15 K (kcal/mol): -1967.101408002
Atomization enthalpy at 298.15 K (kcal/mol): -1978.95630803
Atomization free energy at 298.15 K (kcal/mol): -1813.0674012811