Molecule SMILES: C#CC(=O)C(=O)C1CC1
Rotational constants A, B, C (GHz): 3.92866, 1.00607, 0.85407
Dipole moment mu (Debye): 0.5902
Isotropic polarizability alpha (Bohr^3): 75.1
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.1
HOMO-LUMO gap (Hartree): 0.1516
Electronic spatial extent r2 (Bohr^2): 1318.1432
Zero-point vibrational energy (Hartree): 0.109847
Internal energy at 0 K (Hartree): -420.601336
Internal energy at 298.15 K (Hartree): -420.592377
Enthalpy at 298.15 K (Hartree): -420.591432
Free energy at 298.15 K (Hartree): -420.636163
Heat capacity at 298.15 K (cal/mol K): 31.626
Atomization energy at 0 K (kcal/mol): -1595.8407282241
Atomization energy at 298.15 K (kcal/mol): -1603.5515588161
Atomization enthalpy at 298.15 K (kcal/mol): -1611.847855305
Atomization free energy at 298.15 K (kcal/mol): -1494.9259858621