Molecule SMILES: OCC1CC2(CC2)C=C1
Rotational constants A, B, C (GHz): 4.56149, 0.90503, 0.82974
Dipole moment mu (Debye): 1.3609
Isotropic polarizability alpha (Bohr^3): 86.25
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.2463
Electronic spatial extent r2 (Bohr^2): 1440.06
Zero-point vibrational energy (Hartree): 0.182908
Internal energy at 0 K (Hartree): -387.084092
Internal energy at 298.15 K (Hartree): -387.075207
Enthalpy at 298.15 K (Hartree): -387.074263
Free energy at 298.15 K (Hartree): -387.118054
Heat capacity at 298.15 K (cal/mol K): 34.137
Atomization energy at 0 K (kcal/mol): -2034.422456049
Atomization energy at 298.15 K (kcal/mol): -2047.51166628
Atomization enthalpy at 298.15 K (kcal/mol): -2059.366566308
Atomization free energy at 298.15 K (kcal/mol): -1893.108056758