Molecule SMILES: CCC#CCC(=O)C#C
Rotational constants A, B, C (GHz): 5.88257, 0.57706, 0.55058
Dipole moment mu (Debye): 2.424
Isotropic polarizability alpha (Bohr^3): 86.64
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): -0.0587
HOMO-LUMO gap (Hartree): 0.1908
Electronic spatial extent r2 (Bohr^2): 2002.7165
Zero-point vibrational energy (Hartree): 0.131778
Internal energy at 0 K (Hartree): -384.645001
Internal energy at 298.15 K (Hartree): -384.634529
Enthalpy at 298.15 K (Hartree): -384.633584
Free energy at 298.15 K (Hartree): -384.682733
Heat capacity at 298.15 K (cal/mol K): 35.63
Atomization energy at 0 K (kcal/mol): -1759.574141558
Atomization energy at 298.15 K (kcal/mol): -1768.1132840301
Atomization enthalpy at 298.15 K (kcal/mol): -1777.595572529
Atomization free energy at 298.15 K (kcal/mol): -1647.3673747411