Molecule SMILES: CC1C(O)CCCC1O
Rotational constants A, B, C (GHz): 2.03548, 1.66451, 1.29038
Dipole moment mu (Debye): 3.066
Isotropic polarizability alpha (Bohr^3): 80.64
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.054
HOMO-LUMO gap (Hartree): 0.2988
Electronic spatial extent r2 (Bohr^2): 1134.6958
Zero-point vibrational energy (Hartree): 0.207257
Internal energy at 0 K (Hartree): -425.453184
Internal energy at 298.15 K (Hartree): -425.444042
Enthalpy at 298.15 K (Hartree): -425.443098
Free energy at 298.15 K (Hartree): -425.486141
Heat capacity at 298.15 K (cal/mol K): 36.635
Atomization energy at 0 K (kcal/mol): -2129.0125352001
Atomization energy at 298.15 K (kcal/mol): -2143.7169535971
Atomization enthalpy at 298.15 K (kcal/mol): -2156.757845635
Atomization free energy at 298.15 K (kcal/mol): -1973.44050392