Molecule SMILES: C#CC(=O)C1CC(=O)C1
Rotational constants A, B, C (GHz): 4.24033, 0.92155, 0.82042
Dipole moment mu (Debye): 3.7089
Isotropic polarizability alpha (Bohr^3): 74.28
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0704
HOMO-LUMO gap (Hartree): 0.1813
Electronic spatial extent r2 (Bohr^2): 1338.6394
Zero-point vibrational energy (Hartree): 0.109332
Internal energy at 0 K (Hartree): -420.610221
Internal energy at 298.15 K (Hartree): -420.60147
Enthalpy at 298.15 K (Hartree): -420.600525
Free energy at 298.15 K (Hartree): -420.645281
Heat capacity at 298.15 K (cal/mol K): 31.198
Atomization energy at 0 K (kcal/mol): -1601.4161456891
Atomization energy at 298.15 K (kcal/mol): -1609.2574981531
Atomization enthalpy at 298.15 K (kcal/mol): -1617.553794642
Atomization free energy at 298.15 K (kcal/mol): -1500.647612924