Molecule SMILES: C#CCCC=O
Rotational constants A, B, C (GHz): 20.3785, 1.39567, 1.35792
Dipole moment mu (Debye): 2.1557
Isotropic polarizability alpha (Bohr^3): 52.99
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 817.4048
Zero-point vibrational energy (Hartree): 0.093631
Internal energy at 0 K (Hartree): -269.20692
Internal energy at 298.15 K (Hartree): -269.199987
Enthalpy at 298.15 K (Hartree): -269.199043
Free energy at 298.15 K (Hartree): -269.238076
Heat capacity at 298.15 K (cal/mol K): 23.097
Atomization energy at 0 K (kcal/mol): -1196.561144087
Atomization energy at 298.15 K (kcal/mol): -1202.876394663
Atomization enthalpy at 298.15 K (kcal/mol): -1209.396213173
Atomization free energy at 298.15 K (kcal/mol): -1120.980195073