Molecule SMILES: CCCCC1CCCO1
Rotational constants A, B, C (GHz): 4.77876, 0.63533, 0.58815
Dipole moment mu (Debye): 1.4927
Isotropic polarizability alpha (Bohr^3): 90.32
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0872
HOMO-LUMO gap (Hartree): 0.3245
Electronic spatial extent r2 (Bohr^2): 2010.9136
Zero-point vibrational energy (Hartree): 0.229343
Internal energy at 0 K (Hartree): -389.513155
Internal energy at 298.15 K (Hartree): -389.50281
Enthalpy at 298.15 K (Hartree): -389.501865
Free energy at 298.15 K (Hartree): -389.550063
Heat capacity at 298.15 K (cal/mol K): 37.341
Atomization energy at 0 K (kcal/mol): -2302.978110288
Atomization energy at 298.15 K (kcal/mol): -2318.7053683551
Atomization enthalpy at 298.15 K (kcal/mol): -2332.931624894
Atomization free energy at 298.15 K (kcal/mol): -2136.7704289671