Molecule SMILES: C1CC=C(C1)C#CC=O
Rotational constants A, B, C (GHz): 6.37284, 0.63229, 0.5829
Dipole moment mu (Debye): 4.5443
Isotropic polarizability alpha (Bohr^3): 96.55
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0736
HOMO-LUMO gap (Hartree): 0.1694
Electronic spatial extent r2 (Bohr^2): 1839.4222
Zero-point vibrational energy (Hartree): 0.135789
Internal energy at 0 K (Hartree): -384.692564
Internal energy at 298.15 K (Hartree): -384.683748
Enthalpy at 298.15 K (Hartree): -384.682804
Free energy at 298.15 K (Hartree): -384.72751
Heat capacity at 298.15 K (cal/mol K): 30.788
Atomization energy at 0 K (kcal/mol): -1789.4203521251
Atomization energy at 298.15 K (kcal/mol): -1798.9986495011
Atomization enthalpy at 298.15 K (kcal/mol): -1808.481565509
Atomization free energy at 298.15 K (kcal/mol): -1675.465345234