Molecule SMILES: OCC1CC=CCC=C1
Rotational constants A, B, C (GHz): 3.05913, 1.09765, 0.85399
Dipole moment mu (Debye): 1.3097
Isotropic polarizability alpha (Bohr^3): 86.66
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0241
HOMO-LUMO gap (Hartree): 0.2531
Electronic spatial extent r2 (Bohr^2): 1380.3869
Zero-point vibrational energy (Hartree): 0.183523
Internal energy at 0 K (Hartree): -387.090359
Internal energy at 298.15 K (Hartree): -387.081288
Enthalpy at 298.15 K (Hartree): -387.080344
Free energy at 298.15 K (Hartree): -387.124708
Heat capacity at 298.15 K (cal/mol K): 34.177
Atomization energy at 0 K (kcal/mol): -2038.355054952
Atomization energy at 298.15 K (kcal/mol): -2051.327548509
Atomization enthalpy at 298.15 K (kcal/mol): -2063.182448537
Atomization free energy at 298.15 K (kcal/mol): -1897.283501644