Molecule SMILES: C#CC(=O)C1CCCC1
Rotational constants A, B, C (GHz): 3.25607, 1.09667, 0.89702
Dipole moment mu (Debye): 2.8095
Isotropic polarizability alpha (Bohr^3): 82.4
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): -0.0539
HOMO-LUMO gap (Hartree): 0.206
Electronic spatial extent r2 (Bohr^2): 1316.3277
Zero-point vibrational energy (Hartree): 0.159076
Internal energy at 0 K (Hartree): -385.887765
Internal energy at 298.15 K (Hartree): -385.878766
Enthalpy at 298.15 K (Hartree): -385.877822
Free energy at 298.15 K (Hartree): -385.923391
Heat capacity at 298.15 K (cal/mol K): 32.87
Atomization energy at 0 K (kcal/mol): -1911.5681165201
Atomization energy at 298.15 K (kcal/mol): -1922.8086852371
Atomization enthalpy at 298.15 K (kcal/mol): -1933.477593255
Atomization free energy at 298.15 K (kcal/mol): -1784.668853977