Molecule SMILES: CC(=O)CCCO
Rotational constants A, B, C (GHz): 7.85219, 1.03564, 0.93603
Dipole moment mu (Debye): 3.8961
Isotropic polarizability alpha (Bohr^3): 61.44
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0087
HOMO-LUMO gap (Hartree): 0.2352
Electronic spatial extent r2 (Bohr^2): 1207.6711
Zero-point vibrational energy (Hartree): 0.145338
Internal energy at 0 K (Hartree): -346.873992
Internal energy at 298.15 K (Hartree): -346.864937
Enthalpy at 298.15 K (Hartree): -346.863992
Free energy at 298.15 K (Hartree): -346.908901
Heat capacity at 298.15 K (cal/mol K): 30.163
Atomization energy at 0 K (kcal/mol): -1573.945684196
Atomization energy at 298.15 K (kcal/mol): -1583.372124394
Atomization enthalpy at 298.15 K (kcal/mol): -1592.855667911
Atomization free energy at 298.15 K (kcal/mol): -1464.594710838