Molecule SMILES: CC#CCC(C=O)C#C
Rotational constants A, B, C (GHz): 3.11303, 0.82275, 0.67349
Dipole moment mu (Debye): 2.1664
Isotropic polarizability alpha (Bohr^3): 84.92
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0318
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 1643.3037
Zero-point vibrational energy (Hartree): 0.131139
Internal energy at 0 K (Hartree): -384.639615
Internal energy at 298.15 K (Hartree): -384.628876
Enthalpy at 298.15 K (Hartree): -384.627932
Free energy at 298.15 K (Hartree): -384.677758
Heat capacity at 298.15 K (cal/mol K): 35.975
Atomization energy at 0 K (kcal/mol): -1756.1943780841
Atomization energy at 298.15 K (kcal/mol): -1764.5659756531
Atomization enthalpy at 298.15 K (kcal/mol): -1774.048891661
Atomization free energy at 298.15 K (kcal/mol): -1644.2455174661