Molecule SMILES: CCC(O)C#CC#CC
Rotational constants A, B, C (GHz): 5.96938, 0.48033, 0.4552
Dipole moment mu (Debye): 2.0095
Isotropic polarizability alpha (Bohr^3): 101.52
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): -0.013
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 2430.3945
Zero-point vibrational energy (Hartree): 0.155795
Internal energy at 0 K (Hartree): -385.852201
Internal energy at 298.15 K (Hartree): -385.840956
Enthalpy at 298.15 K (Hartree): -385.840012
Free energy at 298.15 K (Hartree): -385.891797
Heat capacity at 298.15 K (cal/mol K): 38.169
Atomization energy at 0 K (kcal/mol): -1889.251386444
Atomization energy at 298.15 K (kcal/mol): -1899.082569947
Atomization enthalpy at 298.15 K (kcal/mol): -1909.751477965
Atomization free energy at 298.15 K (kcal/mol): -1764.843334631