Molecule SMILES: OCCOC1CC=CC1
Rotational constants A, B, C (GHz): 3.30445, 0.89346, 0.85159
Dipole moment mu (Debye): 2.212
Isotropic polarizability alpha (Bohr^3): 80.41
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 1466.8699
Zero-point vibrational energy (Hartree): 0.182636
Internal energy at 0 K (Hartree): -424.224882
Internal energy at 298.15 K (Hartree): -424.215678
Enthalpy at 298.15 K (Hartree): -424.214733
Free energy at 298.15 K (Hartree): -424.260382
Heat capacity at 298.15 K (cal/mol K): 33.921
Atomization energy at 0 K (kcal/mol): -1986.093595396
Atomization energy at 298.15 K (kcal/mol): -1998.982002747
Atomization enthalpy at 298.15 K (kcal/mol): -2010.836275266
Atomization free energy at 298.15 K (kcal/mol): -1845.488281275