Molecule SMILES: CC1OC2CCC1O2
Rotational constants A, B, C (GHz): 3.3501, 2.17637, 1.99078
Dipole moment mu (Debye): 1.7363
Isotropic polarizability alpha (Bohr^3): 65.67
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0846
HOMO-LUMO gap (Hartree): 0.3302
Electronic spatial extent r2 (Bohr^2): 788.0332
Zero-point vibrational energy (Hartree): 0.156345
Internal energy at 0 K (Hartree): -384.956671
Internal energy at 298.15 K (Hartree): -384.950051
Enthalpy at 298.15 K (Hartree): -384.949107
Free energy at 298.15 K (Hartree): -384.987226
Heat capacity at 298.15 K (cal/mol K): 26.502
Atomization energy at 0 K (kcal/mol): -1721.979449859
Atomization energy at 298.15 K (kcal/mol): -1733.823054725
Atomization enthalpy at 298.15 K (kcal/mol): -1743.899594247
Atomization free energy at 298.15 K (kcal/mol): -1600.76918391