Molecule SMILES: CCC(=O)CCCO
Rotational constants A, B, C (GHz): 7.49008, 0.69998, 0.65297
Dipole moment mu (Debye): 3.7757
Isotropic polarizability alpha (Bohr^3): 72.43
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0071
HOMO-LUMO gap (Hartree): 0.2356
Electronic spatial extent r2 (Bohr^2): 1719.3704
Zero-point vibrational energy (Hartree): 0.17388
Internal energy at 0 K (Hartree): -386.163129
Internal energy at 298.15 K (Hartree): -386.152747
Enthalpy at 298.15 K (Hartree): -386.151802
Free energy at 298.15 K (Hartree): -386.200269
Heat capacity at 298.15 K (cal/mol K): 35.016
Atomization energy at 0 K (kcal/mol): -1851.1910830671
Atomization energy at 298.15 K (kcal/mol): -1862.451104563
Atomization enthalpy at 298.15 K (kcal/mol): -1873.713008586
Atomization free energy at 298.15 K (kcal/mol): -1720.742002111