Molecule SMILES: C1CC2=CCCCC2O1
Rotational constants A, B, C (GHz): 3.22557, 1.41841, 1.048
Dipole moment mu (Debye): 1.296
Isotropic polarizability alpha (Bohr^3): 84.66
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.2555
Electronic spatial extent r2 (Bohr^2): 1179.1985
Zero-point vibrational energy (Hartree): 0.185998
Internal energy at 0 K (Hartree): -387.119613
Internal energy at 298.15 K (Hartree): -387.11194
Enthalpy at 298.15 K (Hartree): -387.110996
Free energy at 298.15 K (Hartree): -387.151821
Heat capacity at 298.15 K (cal/mol K): 30.607
Atomization energy at 0 K (kcal/mol): -2056.7122032381
Atomization energy at 298.15 K (kcal/mol): -2070.5619543771
Atomization enthalpy at 298.15 K (kcal/mol): -2082.416854405
Atomization free energy at 298.15 K (kcal/mol): -1914.2971531611