Molecule SMILES: CC1CC=C(C#C)C1=O
Rotational constants A, B, C (GHz): 3.21089, 1.24243, 0.93975
Dipole moment mu (Debye): 3.3376
Isotropic polarizability alpha (Bohr^3): 85.23
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.0549
HOMO-LUMO gap (Hartree): 0.1854
Electronic spatial extent r2 (Bohr^2): 1236.716
Zero-point vibrational energy (Hartree): 0.134695
Internal energy at 0 K (Hartree): -384.704483
Internal energy at 298.15 K (Hartree): -384.695758
Enthalpy at 298.15 K (Hartree): -384.694814
Free energy at 298.15 K (Hartree): -384.738185
Heat capacity at 298.15 K (cal/mol K): 32.444
Atomization energy at 0 K (kcal/mol): -1796.899631896
Atomization energy at 298.15 K (kcal/mol): -1806.5350325911
Atomization enthalpy at 298.15 K (kcal/mol): -1816.017948599
Atomization free energy at 298.15 K (kcal/mol): -1682.1640038091