Molecule SMILES: OCC1OC2CC=CC12
Rotational constants A, B, C (GHz): 3.18383, 1.26199, 1.14502
Dipole moment mu (Debye): 2.6257
Isotropic polarizability alpha (Bohr^3): 75.96
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.2547
Electronic spatial extent r2 (Bohr^2): 1137.8069
Zero-point vibrational energy (Hartree): 0.160873
Internal energy at 0 K (Hartree): -423.015503
Internal energy at 298.15 K (Hartree): -423.007649
Enthalpy at 298.15 K (Hartree): -423.006704
Free energy at 298.15 K (Hartree): -423.048192
Heat capacity at 298.15 K (cal/mol K): 30.428
Atomization energy at 0 K (kcal/mol): -1855.0490083991
Atomization energy at 298.15 K (kcal/mol): -1867.007447412
Atomization enthalpy at 298.15 K (kcal/mol): -1877.675727921
Atomization free energy at 298.15 K (kcal/mol): -1726.050728251