Molecule SMILES: CC#CC1CC1C(C)=O
Rotational constants A, B, C (GHz): 2.38867, 1.05125, 0.8511
Dipole moment mu (Debye): 2.2663
Isotropic polarizability alpha (Bohr^3): 86.73
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): -0.0126
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 1458.0836
Zero-point vibrational energy (Hartree): 0.156068
Internal energy at 0 K (Hartree): -385.880887
Internal energy at 298.15 K (Hartree): -385.870468
Enthalpy at 298.15 K (Hartree): -385.869524
Free energy at 298.15 K (Hartree): -385.91825
Heat capacity at 298.15 K (cal/mol K): 35.913
Atomization energy at 0 K (kcal/mol): -1907.252109618
Atomization energy at 298.15 K (kcal/mol): -1917.6016155551
Atomization enthalpy at 298.15 K (kcal/mol): -1928.270523573
Atomization free energy at 298.15 K (kcal/mol): -1781.4428302081