Molecule SMILES: C#CCC#CC=O
Rotational constants A, B, C (GHz): 13.06288, 0.95567, 0.89539
Dipole moment mu (Debye): 3.2314
Isotropic polarizability alpha (Bohr^3): 62.92
HOMO energy (Hartree): -0.2698
LUMO energy (Hartree): -0.0651
HOMO-LUMO gap (Hartree): 0.2048
Electronic spatial extent r2 (Bohr^2): 1169.9158
Zero-point vibrational energy (Hartree): 0.075275
Internal energy at 0 K (Hartree): -306.054267
Internal energy at 298.15 K (Hartree): -306.046561
Enthalpy at 298.15 K (Hartree): -306.045617
Free energy at 298.15 K (Hartree): -306.087304
Heat capacity at 298.15 K (cal/mol K): 25.159
Atomization energy at 0 K (kcal/mol): -1197.264581676
Atomization energy at 298.15 K (kcal/mol): -1202.20684256
Atomization enthalpy at 298.15 K (kcal/mol): -1208.133037556
Atomization free energy at 298.15 K (kcal/mol): -1127.107820458