Molecule SMILES: CCCC1CC(CC)O1
Rotational constants A, B, C (GHz): 2.97058, 0.76349, 0.6757
Dipole moment mu (Debye): 1.405
Isotropic polarizability alpha (Bohr^3): 90.31
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.089
HOMO-LUMO gap (Hartree): 0.3282
Electronic spatial extent r2 (Bohr^2): 1837.806
Zero-point vibrational energy (Hartree): 0.227781
Internal energy at 0 K (Hartree): -389.494622
Internal energy at 298.15 K (Hartree): -389.48394
Enthalpy at 298.15 K (Hartree): -389.482996
Free energy at 298.15 K (Hartree): -389.531372
Heat capacity at 298.15 K (cal/mol K): 38.856
Atomization energy at 0 K (kcal/mol): -2291.3484859911
Atomization energy at 298.15 K (kcal/mol): -2306.8642735251
Atomization enthalpy at 298.15 K (kcal/mol): -2321.091157573
Atomization free energy at 298.15 K (kcal/mol): -2125.041658248