Molecule SMILES: C1OC1C1CCCC=C1
Rotational constants A, B, C (GHz): 3.86036, 1.01674, 0.8522
Dipole moment mu (Debye): 2.0132
Isotropic polarizability alpha (Bohr^3): 84.8
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.2638
Electronic spatial extent r2 (Bohr^2): 1383.9262
Zero-point vibrational energy (Hartree): 0.184277
Internal energy at 0 K (Hartree): -387.086632
Internal energy at 298.15 K (Hartree): -387.078348
Enthalpy at 298.15 K (Hartree): -387.077404
Free energy at 298.15 K (Hartree): -387.119911
Heat capacity at 298.15 K (cal/mol K): 32.016
Atomization energy at 0 K (kcal/mol): -2036.0163289091
Atomization energy at 298.15 K (kcal/mol): -2049.4826720491
Atomization enthalpy at 298.15 K (kcal/mol): -2061.337572077
Atomization free energy at 298.15 K (kcal/mol): -1894.2733409711