Molecule SMILES: CC12OC1CC2CCO
Rotational constants A, B, C (GHz): 3.22958, 0.89393, 0.8064
Dipole moment mu (Debye): 2.8454
Isotropic polarizability alpha (Bohr^3): 78.97
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0801
HOMO-LUMO gap (Hartree): 0.3249
Electronic spatial extent r2 (Bohr^2): 1497.4187
Zero-point vibrational energy (Hartree): 0.180685
Internal energy at 0 K (Hartree): -424.189754
Internal energy at 298.15 K (Hartree): -424.180089
Enthalpy at 298.15 K (Hartree): -424.179145
Free energy at 298.15 K (Hartree): -424.224588
Heat capacity at 298.15 K (cal/mol K): 35.634
Atomization energy at 0 K (kcal/mol): -1964.0504592441
Atomization energy at 298.15 K (kcal/mol): -1976.6495849461
Atomization enthalpy at 298.15 K (kcal/mol): -1988.504484974
Atomization free energy at 298.15 K (kcal/mol): -1823.027224129