Molecule SMILES: CC1OC11CCC1O
Rotational constants A, B, C (GHz): 3.18975, 1.68261, 1.40902
Dipole moment mu (Debye): 1.9511
Isotropic polarizability alpha (Bohr^3): 68.45
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0601
HOMO-LUMO gap (Hartree): 0.3104
Electronic spatial extent r2 (Bohr^2): 964.095
Zero-point vibrational energy (Hartree): 0.152157
Internal energy at 0 K (Hartree): -384.912506
Internal energy at 298.15 K (Hartree): -384.904168
Enthalpy at 298.15 K (Hartree): -384.903224
Free energy at 298.15 K (Hartree): -384.945049
Heat capacity at 298.15 K (cal/mol K): 31.027
Atomization energy at 0 K (kcal/mol): -1694.2655148741
Atomization energy at 298.15 K (kcal/mol): -1705.031059278
Atomization enthalpy at 298.15 K (kcal/mol): -1715.1075988
Atomization free energy at 298.15 K (kcal/mol): -1574.302736817