Molecule SMILES: OC12CCCC1COC2
Rotational constants A, B, C (GHz): 2.27378, 1.7402, 1.35541
Dipole moment mu (Debye): 2.0804
Isotropic polarizability alpha (Bohr^3): 76.48
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.3168
Electronic spatial extent r2 (Bohr^2): 1050.5218
Zero-point vibrational energy (Hartree): 0.185033
Internal energy at 0 K (Hartree): -424.245552
Internal energy at 298.15 K (Hartree): -424.237617
Enthalpy at 298.15 K (Hartree): -424.236673
Free energy at 298.15 K (Hartree): -424.277714
Heat capacity at 298.15 K (cal/mol K): 31.989
Atomization energy at 0 K (kcal/mol): -1999.064206426
Atomization energy at 298.15 K (kcal/mol): -2012.748922698
Atomization enthalpy at 298.15 K (kcal/mol): -2024.603822726
Atomization free energy at 298.15 K (kcal/mol): -1856.364267263