Molecule SMILES: OCC12CCCC1CO2
Rotational constants A, B, C (GHz): 2.5415, 1.5102, 1.1576
Dipole moment mu (Debye): 2.4645
Isotropic polarizability alpha (Bohr^3): 77.09
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0672
HOMO-LUMO gap (Hartree): 0.3126
Electronic spatial extent r2 (Bohr^2): 1135.3689
Zero-point vibrational energy (Hartree): 0.184232
Internal energy at 0 K (Hartree): -424.222277
Internal energy at 298.15 K (Hartree): -424.213924
Enthalpy at 298.15 K (Hartree): -424.212979
Free energy at 298.15 K (Hartree): -424.25545
Heat capacity at 298.15 K (cal/mol K): 32.458
Atomization energy at 0 K (kcal/mol): -1984.4589344511
Atomization energy at 298.15 K (kcal/mol): -1997.8813519611
Atomization enthalpy at 298.15 K (kcal/mol): -2009.73562448
Atomization free energy at 298.15 K (kcal/mol): -1842.3934068871