Molecule SMILES: CCC1=CCCCOC1
Rotational constants A, B, C (GHz): 2.98302, 1.08351, 0.86921
Dipole moment mu (Debye): 1.154
Isotropic polarizability alpha (Bohr^3): 88.9
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2463
Electronic spatial extent r2 (Bohr^2): 1432.9219
Zero-point vibrational energy (Hartree): 0.206997
Internal energy at 0 K (Hartree): -388.2991
Internal energy at 298.15 K (Hartree): -388.289825
Enthalpy at 298.15 K (Hartree): -388.28888
Free energy at 298.15 K (Hartree): -388.333407
Heat capacity at 298.15 K (cal/mol K): 35.32
Atomization energy at 0 K (kcal/mol): -2168.9992912071
Atomization energy at 298.15 K (kcal/mol): -2183.6208784161
Atomization enthalpy at 298.15 K (kcal/mol): -2196.661142945
Atomization free energy at 298.15 K (kcal/mol): -2014.5304207491