Molecule SMILES: CC(O)C1CCCCO1
Rotational constants A, B, C (GHz): 3.00722, 1.10072, 0.97895
Dipole moment mu (Debye): 2.2417
Isotropic polarizability alpha (Bohr^3): 81.91
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0815
HOMO-LUMO gap (Hartree): 0.3314
Electronic spatial extent r2 (Bohr^2): 1341.5762
Zero-point vibrational energy (Hartree): 0.206865
Internal energy at 0 K (Hartree): -425.446944
Internal energy at 298.15 K (Hartree): -425.437724
Enthalpy at 298.15 K (Hartree): -425.43678
Free energy at 298.15 K (Hartree): -425.480635
Heat capacity at 298.15 K (cal/mol K): 35.973
Atomization energy at 0 K (kcal/mol): -2125.09687904
Atomization energy at 298.15 K (kcal/mol): -2139.752351735
Atomization enthalpy at 298.15 K (kcal/mol): -2152.793243773
Atomization free energy at 298.15 K (kcal/mol): -1969.9854393661