Molecule SMILES: C1OC11CCCC=CC1
Rotational constants A, B, C (GHz): 2.71053, 1.46711, 1.11967
Dipole moment mu (Debye): 1.7793
Isotropic polarizability alpha (Bohr^3): 83.45
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2574
Electronic spatial extent r2 (Bohr^2): 1156.6692
Zero-point vibrational energy (Hartree): 0.184182
Internal energy at 0 K (Hartree): -387.084614
Internal energy at 298.15 K (Hartree): -387.076373
Enthalpy at 298.15 K (Hartree): -387.075429
Free energy at 298.15 K (Hartree): -387.117721
Heat capacity at 298.15 K (cal/mol K): 32.381
Atomization energy at 0 K (kcal/mol): -2034.750015747
Atomization energy at 298.15 K (kcal/mol): -2048.2433417741
Atomization enthalpy at 298.15 K (kcal/mol): -2060.098241802
Atomization free energy at 298.15 K (kcal/mol): -1892.899096261