Molecule SMILES: CC#CC1CC(=O)C1
Rotational constants A, B, C (GHz): 7.48767, 0.85768, 0.83082
Dipole moment mu (Debye): 2.9341
Isotropic polarizability alpha (Bohr^3): 75.15
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 1376.9084
Zero-point vibrational energy (Hartree): 0.128077
Internal energy at 0 K (Hartree): -346.591479
Internal energy at 298.15 K (Hartree): -346.582802
Enthalpy at 298.15 K (Hartree): -346.581858
Free energy at 298.15 K (Hartree): -346.626976
Heat capacity at 298.15 K (cal/mol K): 29.948
Atomization energy at 0 K (kcal/mol): -1629.836655808
Atomization energy at 298.15 K (kcal/mol): -1638.6129966821
Atomization enthalpy at 298.15 K (kcal/mol): -1647.503544194
Atomization free energy at 298.15 K (kcal/mol): -1525.3545247811