Molecule SMILES: OCC(O)C1CC=CC1
Rotational constants A, B, C (GHz): 3.64982, 0.93343, 0.77743
Dipole moment mu (Debye): 2.3299
Isotropic polarizability alpha (Bohr^3): 79.36
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 1464.5729
Zero-point vibrational energy (Hartree): 0.182928
Internal energy at 0 K (Hartree): -424.23161
Internal energy at 298.15 K (Hartree): -424.222412
Enthalpy at 298.15 K (Hartree): -424.221467
Free energy at 298.15 K (Hartree): -424.265985
Heat capacity at 298.15 K (cal/mol K): 34.799
Atomization energy at 0 K (kcal/mol): -1990.315475948
Atomization energy at 298.15 K (kcal/mol): -2003.2076483531
Atomization enthalpy at 298.15 K (kcal/mol): -2015.061920872
Atomization free energy at 298.15 K (kcal/mol): -1849.004214202