Molecule SMILES: OCC1=CC2CC2C1
Rotational constants A, B, C (GHz): 5.07101, 1.36553, 1.18734
Dipole moment mu (Debye): 1.5043
Isotropic polarizability alpha (Bohr^3): 73.64
HOMO energy (Hartree): -0.2147
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.2444
Electronic spatial extent r2 (Bohr^2): 1035.5908
Zero-point vibrational energy (Hartree): 0.154637
Internal energy at 0 K (Hartree): -347.796374
Internal energy at 298.15 K (Hartree): -347.78881
Enthalpy at 298.15 K (Hartree): -347.787866
Free energy at 298.15 K (Hartree): -347.828313
Heat capacity at 298.15 K (cal/mol K): 28.873
Atomization energy at 0 K (kcal/mol): -1758.0674924491
Atomization energy at 298.15 K (kcal/mol): -1769.319356328
Atomization enthalpy at 298.15 K (kcal/mol): -1779.39589585
Atomization free energy at 298.15 K (kcal/mol): -1637.981722628