Molecule SMILES: CC1COCCCC1=O
Rotational constants A, B, C (GHz): 2.28751, 1.54674, 1.10078
Dipole moment mu (Debye): 3.1114
Isotropic polarizability alpha (Bohr^3): 78.72
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.014
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 1180.7242
Zero-point vibrational energy (Hartree): 0.183396
Internal energy at 0 K (Hartree): -424.252016
Internal energy at 298.15 K (Hartree): -424.243069
Enthalpy at 298.15 K (Hartree): -424.242125
Free energy at 298.15 K (Hartree): -424.285596
Heat capacity at 298.15 K (cal/mol K): 33.777
Atomization energy at 0 K (kcal/mol): -2003.1204246021
Atomization energy at 298.15 K (kcal/mol): -2016.170101766
Atomization enthalpy at 298.15 K (kcal/mol): -2028.025001794
Atomization free energy at 298.15 K (kcal/mol): -1861.310293201