Molecule SMILES: OCC1C2CC1O2
Rotational constants A, B, C (GHz): 6.32878, 1.82903, 1.78032
Dipole moment mu (Debye): 3.053
Isotropic polarizability alpha (Bohr^3): 57.17
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0668
HOMO-LUMO gap (Hartree): 0.3019
Electronic spatial extent r2 (Bohr^2): 743.3182
Zero-point vibrational energy (Hartree): 0.125082
Internal energy at 0 K (Hartree): -345.56612
Internal energy at 298.15 K (Hartree): -345.559682
Enthalpy at 298.15 K (Hartree): -345.558738
Free energy at 298.15 K (Hartree): -345.596733
Heat capacity at 298.15 K (cal/mol K): 24.006
Atomization energy at 0 K (kcal/mol): -1381.0958532621
Atomization energy at 298.15 K (kcal/mol): -1390.3873790251
Atomization enthalpy at 298.15 K (kcal/mol): -1398.685558041
Atomization free energy at 298.15 K (kcal/mol): -1282.420063012