Molecule SMILES: C#CC(=O)CCCC=O
Rotational constants A, B, C (GHz): 6.00386, 0.544, 0.50935
Dipole moment mu (Debye): 3.9577
Isotropic polarizability alpha (Bohr^3): 77.63
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): -0.0639
HOMO-LUMO gap (Hartree): 0.1887
Electronic spatial extent r2 (Bohr^2): 2024.005
Zero-point vibrational energy (Hartree): 0.131355
Internal energy at 0 K (Hartree): -421.815608
Internal energy at 298.15 K (Hartree): -421.805383
Enthalpy at 298.15 K (Hartree): -421.804439
Free energy at 298.15 K (Hartree): -421.852846
Heat capacity at 298.15 K (cal/mol K): 34.448
Atomization energy at 0 K (kcal/mol): -1729.9557167581
Atomization energy at 298.15 K (kcal/mol): -1738.649226444
Atomization enthalpy at 298.15 K (kcal/mol): -1748.132142452
Atomization free energy at 298.15 K (kcal/mol): -1617.1829368231