Molecule SMILES: C#CC(=O)C1CCC1
Rotational constants A, B, C (GHz): 4.2465, 1.36664, 1.1316
Dipole moment mu (Debye): 2.8375
Isotropic polarizability alpha (Bohr^3): 72.4
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): -0.056
HOMO-LUMO gap (Hartree): 0.2034
Electronic spatial extent r2 (Bohr^2): 1051.7751
Zero-point vibrational energy (Hartree): 0.12925
Internal energy at 0 K (Hartree): -346.572028
Internal energy at 298.15 K (Hartree): -346.563966
Enthalpy at 298.15 K (Hartree): -346.563022
Free energy at 298.15 K (Hartree): -346.60531
Heat capacity at 298.15 K (cal/mol K): 28.973
Atomization energy at 0 K (kcal/mol): -1617.630978249
Atomization energy at 298.15 K (kcal/mol): -1626.7932371581
Atomization enthalpy at 298.15 K (kcal/mol): -1635.68378467
Atomization free energy at 298.15 K (kcal/mol): -1511.758914787