Molecule SMILES: CCC(=O)CCCCO
Rotational constants A, B, C (GHz): 6.95754, 0.46114, 0.43947
Dipole moment mu (Debye): 1.0983
Isotropic polarizability alpha (Bohr^3): 83.59
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0066
HOMO-LUMO gap (Hartree): 0.235
Electronic spatial extent r2 (Bohr^2): 2490.8955
Zero-point vibrational energy (Hartree): 0.20234
Internal energy at 0 K (Hartree): -425.452246
Internal energy at 298.15 K (Hartree): -425.440519
Enthalpy at 298.15 K (Hartree): -425.439574
Free energy at 298.15 K (Hartree): -425.491473
Heat capacity at 298.15 K (cal/mol K): 39.881
Atomization energy at 0 K (kcal/mol): -2128.4239317581
Atomization energy at 298.15 K (kcal/mol): -2141.50623939
Atomization enthalpy at 298.15 K (kcal/mol): -2154.546503919
Atomization free energy at 298.15 K (kcal/mol): -1976.786381908