Molecule SMILES: CC#CC(=O)C1CC1
Rotational constants A, B, C (GHz): 5.58216, 0.95433, 0.87497
Dipole moment mu (Debye): 3.3182
Isotropic polarizability alpha (Bohr^3): 78.04
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): -0.0458
HOMO-LUMO gap (Hartree): 0.2065
Electronic spatial extent r2 (Bohr^2): 1342.7632
Zero-point vibrational energy (Hartree): 0.128587
Internal energy at 0 K (Hartree): -346.588415
Internal energy at 298.15 K (Hartree): -346.57952
Enthalpy at 298.15 K (Hartree): -346.578576
Free energy at 298.15 K (Hartree): -346.624908
Heat capacity at 298.15 K (cal/mol K): 30.076
Atomization energy at 0 K (kcal/mol): -1627.913968232
Atomization energy at 298.15 K (kcal/mol): -1636.5535121441
Atomization enthalpy at 298.15 K (kcal/mol): -1645.444059656
Atomization free energy at 298.15 K (kcal/mol): -1524.056836169