Molecule SMILES: OCC1=CC2CC2C1O
Rotational constants A, B, C (GHz): 2.75393, 1.31016, 0.98911
Dipole moment mu (Debye): 2.0633
Isotropic polarizability alpha (Bohr^3): 76.5
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0101
HOMO-LUMO gap (Hartree): 0.2412
Electronic spatial extent r2 (Bohr^2): 1212.7476
Zero-point vibrational energy (Hartree): 0.159661
Internal energy at 0 K (Hartree): -423.011517
Internal energy at 298.15 K (Hartree): -423.002932
Enthalpy at 298.15 K (Hartree): -423.001988
Free energy at 298.15 K (Hartree): -423.044695
Heat capacity at 298.15 K (cal/mol K): 33.017
Atomization energy at 0 K (kcal/mol): -1852.5477575251
Atomization energy at 298.15 K (kcal/mol): -1864.047487459
Atomization enthalpy at 298.15 K (kcal/mol): -1874.716395477
Atomization free energy at 298.15 K (kcal/mol): -1723.856329278