Molecule SMILES: CCC(=O)C1(CC1)C#C
Rotational constants A, B, C (GHz): 2.33033, 1.33274, 0.91741
Dipole moment mu (Debye): 1.8953
Isotropic polarizability alpha (Bohr^3): 83.3
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0145
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 1307.4773
Zero-point vibrational energy (Hartree): 0.155978
Internal energy at 0 K (Hartree): -385.873676
Internal energy at 298.15 K (Hartree): -385.863813
Enthalpy at 298.15 K (Hartree): -385.862869
Free energy at 298.15 K (Hartree): -385.908854
Heat capacity at 298.15 K (cal/mol K): 36.19
Atomization energy at 0 K (kcal/mol): -1902.727142219
Atomization energy at 298.15 K (kcal/mol): -1913.42554316
Atomization enthalpy at 298.15 K (kcal/mol): -1924.094451178
Atomization free energy at 298.15 K (kcal/mol): -1775.546755644