Molecule SMILES: CCCC1CCCC1O
Rotational constants A, B, C (GHz): 3.17408, 0.86723, 0.76184
Dipole moment mu (Debye): 1.3631
Isotropic polarizability alpha (Bohr^3): 88.94
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.3295
Electronic spatial extent r2 (Bohr^2): 1640.1587
Zero-point vibrational energy (Hartree): 0.229473
Internal energy at 0 K (Hartree): -389.514691
Internal energy at 298.15 K (Hartree): -389.504303
Enthalpy at 298.15 K (Hartree): -389.503359
Free energy at 298.15 K (Hartree): -389.550909
Heat capacity at 298.15 K (cal/mol K): 38.363
Atomization energy at 0 K (kcal/mol): -2303.9419641121
Atomization energy at 298.15 K (kcal/mol): -2319.6422392921
Atomization enthalpy at 298.15 K (kcal/mol): -2333.86912334
Atomization free energy at 298.15 K (kcal/mol): -2137.3013015811