Molecule SMILES: CC1CC11COCC1O
Rotational constants A, B, C (GHz): 2.32522, 1.44369, 1.1152
Dipole moment mu (Debye): 1.2895
Isotropic polarizability alpha (Bohr^3): 78.46
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0614
HOMO-LUMO gap (Hartree): 0.3069
Electronic spatial extent r2 (Bohr^2): 1188.9166
Zero-point vibrational energy (Hartree): 0.182356
Internal energy at 0 K (Hartree): -424.211925
Internal energy at 298.15 K (Hartree): -424.202712
Enthalpy at 298.15 K (Hartree): -424.201767
Free energy at 298.15 K (Hartree): -424.24651
Heat capacity at 298.15 K (cal/mol K): 34.684
Atomization energy at 0 K (kcal/mol): -1977.9629612831
Atomization energy at 298.15 K (kcal/mol): -1990.8457210531
Atomization enthalpy at 298.15 K (kcal/mol): -2002.6999935721
Atomization free energy at 298.15 K (kcal/mol): -1836.7834764271