Molecule SMILES: CCC(=O)C#CCC#C
Rotational constants A, B, C (GHz): 5.61317, 0.56697, 0.51987
Dipole moment mu (Debye): 3.2854
Isotropic polarizability alpha (Bohr^3): 85.76
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): -0.0485
HOMO-LUMO gap (Hartree): 0.2088
Electronic spatial extent r2 (Bohr^2): 2073.2701
Zero-point vibrational energy (Hartree): 0.131659
Internal energy at 0 K (Hartree): -384.645558
Internal energy at 298.15 K (Hartree): -384.635045
Enthalpy at 298.15 K (Hartree): -384.634101
Free energy at 298.15 K (Hartree): -384.68386
Heat capacity at 298.15 K (cal/mol K): 35.723
Atomization energy at 0 K (kcal/mol): -1759.923664071
Atomization energy at 298.15 K (kcal/mol): -1768.437078674
Atomization enthalpy at 298.15 K (kcal/mol): -1777.919994682
Atomization free energy at 298.15 K (kcal/mol): -1648.074577384