Molecule SMILES: CC1CC(=O)C=C1C#C
Rotational constants A, B, C (GHz): 2.87937, 1.23539, 0.90846
Dipole moment mu (Debye): 3.73
Isotropic polarizability alpha (Bohr^3): 87.43
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.0698
HOMO-LUMO gap (Hartree): 0.1698
Electronic spatial extent r2 (Bohr^2): 1252.1804
Zero-point vibrational energy (Hartree): 0.13486
Internal energy at 0 K (Hartree): -384.706413
Internal energy at 298.15 K (Hartree): -384.697781
Enthalpy at 298.15 K (Hartree): -384.696837
Free energy at 298.15 K (Hartree): -384.74
Heat capacity at 298.15 K (cal/mol K): 32.348
Atomization energy at 0 K (kcal/mol): -1798.110724266
Atomization energy at 298.15 K (kcal/mol): -1807.8044832981
Atomization enthalpy at 298.15 K (kcal/mol): -1817.287399306
Atomization free energy at 298.15 K (kcal/mol): -1683.3029326441