Molecule SMILES: C1C2C=CCC3OCC123
Rotational constants A, B, C (GHz): 2.58404, 1.9225, 1.27571
Dipole moment mu (Debye): 1.5994
Isotropic polarizability alpha (Bohr^3): 80.12
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2486
Electronic spatial extent r2 (Bohr^2): 1008.3258
Zero-point vibrational energy (Hartree): 0.161525
Internal energy at 0 K (Hartree): -385.867826
Internal energy at 298.15 K (Hartree): -385.860609
Enthalpy at 298.15 K (Hartree): -385.859665
Free energy at 298.15 K (Hartree): -385.899452
Heat capacity at 298.15 K (cal/mol K): 29.157
Atomization energy at 0 K (kcal/mol): -1899.056214569
Atomization energy at 298.15 K (kcal/mol): -1911.4150043241
Atomization enthalpy at 298.15 K (kcal/mol): -1922.083912342
Atomization free energy at 298.15 K (kcal/mol): -1769.6469160261