Molecule SMILES: OCC12CC=CC1O2
Rotational constants A, B, C (GHz): 4.59119, 1.6429, 1.4029
Dipole moment mu (Debye): 1.6646
Isotropic polarizability alpha (Bohr^3): 64.45
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0015
HOMO-LUMO gap (Hartree): 0.2449
Electronic spatial extent r2 (Bohr^2): 892.4705
Zero-point vibrational energy (Hartree): 0.130769
Internal energy at 0 K (Hartree): -383.722602
Internal energy at 298.15 K (Hartree): -383.715469
Enthalpy at 298.15 K (Hartree): -383.714524
Free energy at 298.15 K (Hartree): -383.754116
Heat capacity at 298.15 K (cal/mol K): 27.261
Atomization energy at 0 K (kcal/mol): -1575.4416656521
Atomization energy at 298.15 K (kcal/mol): -1585.186252913
Atomization enthalpy at 298.15 K (kcal/mol): -1594.076172916
Atomization free energy at 298.15 K (kcal/mol): -1468.204142606