Molecule SMILES: OCC1=CC2CC3C2C13
Rotational constants A, B, C (GHz): 3.91951, 1.20879, 1.09265
Dipole moment mu (Debye): 1.5033
Isotropic polarizability alpha (Bohr^3): 80.33
HOMO energy (Hartree): -0.2097
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.2371
Electronic spatial extent r2 (Bohr^2): 1156.6776
Zero-point vibrational energy (Hartree): 0.160612
Internal energy at 0 K (Hartree): -385.853621
Internal energy at 298.15 K (Hartree): -385.845967
Enthalpy at 298.15 K (Hartree): -385.845023
Free energy at 298.15 K (Hartree): -385.885917
Heat capacity at 298.15 K (cal/mol K): 30.328
Atomization energy at 0 K (kcal/mol): -1890.142449224
Atomization energy at 298.15 K (kcal/mol): -1902.227017546
Atomization enthalpy at 298.15 K (kcal/mol): -1912.895925564
Atomization free energy at 298.15 K (kcal/mol): -1761.153581711