Molecule SMILES: OCC1=CC2CC2CC1
Rotational constants A, B, C (GHz): 3.31856, 1.13097, 0.93222
Dipole moment mu (Debye): 1.41
Isotropic polarizability alpha (Bohr^3): 84.95
HOMO energy (Hartree): -0.2111
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2422
Electronic spatial extent r2 (Bohr^2): 1307.5333
Zero-point vibrational energy (Hartree): 0.184091
Internal energy at 0 K (Hartree): -387.090729
Internal energy at 298.15 K (Hartree): -387.082126
Enthalpy at 298.15 K (Hartree): -387.081182
Free energy at 298.15 K (Hartree): -387.123987
Heat capacity at 298.15 K (cal/mol K): 33.409
Atomization energy at 0 K (kcal/mol): -2038.5872332821
Atomization energy at 298.15 K (kcal/mol): -2051.853401051
Atomization enthalpy at 298.15 K (kcal/mol): -2063.708301079
Atomization free energy at 298.15 K (kcal/mol): -1896.831067655