Molecule SMILES: CCCCC=O
Rotational constants A, B, C (GHz): 14.90738, 1.23565, 1.20615
Dipole moment mu (Debye): 2.8209
Isotropic polarizability alpha (Bohr^3): 58.27
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 976.3209
Zero-point vibrational energy (Hartree): 0.141084
Internal energy at 0 K (Hartree): -271.652242
Internal energy at 298.15 K (Hartree): -271.644564
Enthalpy at 298.15 K (Hartree): -271.64362
Free energy at 298.15 K (Hartree): -271.684489
Heat capacity at 298.15 K (cal/mol K): 25.654
Atomization energy at 0 K (kcal/mol): -1475.319467157
Atomization energy at 298.15 K (kcal/mol): -1484.721434504
Atomization enthalpy at 298.15 K (kcal/mol): -1493.613237034
Atomization free energy at 298.15 K (kcal/mol): -1373.681206918