Molecule SMILES: CC(O)C#CCCC=O
Rotational constants A, B, C (GHz): 5.90904, 0.4524, 0.43993
Dipole moment mu (Debye): 2.1941
Isotropic polarizability alpha (Bohr^3): 83.26
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 2426.774
Zero-point vibrational energy (Hartree): 0.155269
Internal energy at 0 K (Hartree): -423.006416
Internal energy at 298.15 K (Hartree): -422.995397
Enthalpy at 298.15 K (Hartree): -422.994453
Free energy at 298.15 K (Hartree): -423.046004
Heat capacity at 298.15 K (cal/mol K): 37.072
Atomization energy at 0 K (kcal/mol): -1849.3468341161
Atomization energy at 298.15 K (kcal/mol): -1859.3192071441
Atomization enthalpy at 298.15 K (kcal/mol): -1869.988115162
Atomization free energy at 298.15 K (kcal/mol): -1724.677738559