Molecule SMILES: CC1(CO1)C1CCO1
Rotational constants A, B, C (GHz): 3.76251, 1.67891, 1.37117
Dipole moment mu (Debye): 3.2829
Isotropic polarizability alpha (Bohr^3): 67.11
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.3208
Electronic spatial extent r2 (Bohr^2): 949.1958
Zero-point vibrational energy (Hartree): 0.152757
Internal energy at 0 K (Hartree): -384.900146
Internal energy at 298.15 K (Hartree): -384.892095
Enthalpy at 298.15 K (Hartree): -384.891151
Free energy at 298.15 K (Hartree): -384.932949
Heat capacity at 298.15 K (cal/mol K): 29.38
Atomization energy at 0 K (kcal/mol): -1686.5095036341
Atomization energy at 298.15 K (kcal/mol): -1697.455143121
Atomization enthalpy at 298.15 K (kcal/mol): -1707.531682643
Atomization free energy at 298.15 K (kcal/mol): -1566.709877917