Molecule SMILES: C1OC1C1=CCCCC1
Rotational constants A, B, C (GHz): 3.72045, 1.03236, 0.88386
Dipole moment mu (Debye): 1.7495
Isotropic polarizability alpha (Bohr^3): 86.29
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.2462
Electronic spatial extent r2 (Bohr^2): 1367.1803
Zero-point vibrational energy (Hartree): 0.18434
Internal energy at 0 K (Hartree): -387.091785
Internal energy at 298.15 K (Hartree): -387.083475
Enthalpy at 298.15 K (Hartree): -387.082531
Free energy at 298.15 K (Hartree): -387.125069
Heat capacity at 298.15 K (cal/mol K): 32.14
Atomization energy at 0 K (kcal/mol): -2039.2498827861
Atomization energy at 298.15 K (kcal/mol): -2052.6999106921
Atomization enthalpy at 298.15 K (kcal/mol): -2064.55481072
Atomization free energy at 298.15 K (kcal/mol): -1897.510032393