Molecule SMILES: CCC1COCC1CO
Rotational constants A, B, C (GHz): 2.33823, 1.14761, 0.86237
Dipole moment mu (Debye): 2.1203
Isotropic polarizability alpha (Bohr^3): 81.31
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3154
Electronic spatial extent r2 (Bohr^2): 1427.2417
Zero-point vibrational energy (Hartree): 0.206013
Internal energy at 0 K (Hartree): -425.427129
Internal energy at 298.15 K (Hartree): -425.417083
Enthalpy at 298.15 K (Hartree): -425.416139
Free energy at 298.15 K (Hartree): -425.462569
Heat capacity at 298.15 K (cal/mol K): 36.585
Atomization energy at 0 K (kcal/mol): -2112.6627882051
Atomization energy at 298.15 K (kcal/mol): -2126.799938466
Atomization enthalpy at 298.15 K (kcal/mol): -2139.840830504
Atomization free energy at 298.15 K (kcal/mol): -1958.648861772