Molecule SMILES: CC1CC(CC1=O)C#C
Rotational constants A, B, C (GHz): 2.62568, 1.23018, 1.0458
Dipole moment mu (Debye): 2.4716
Isotropic polarizability alpha (Bohr^3): 80.68
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0178
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1227.2148
Zero-point vibrational energy (Hartree): 0.157995
Internal energy at 0 K (Hartree): -385.897869
Internal energy at 298.15 K (Hartree): -385.888845
Enthalpy at 298.15 K (Hartree): -385.8879
Free energy at 298.15 K (Hartree): -385.931797
Heat capacity at 298.15 K (cal/mol K): 34.088
Atomization energy at 0 K (kcal/mol): -1917.9084674561
Atomization energy at 298.15 K (kcal/mol): -1929.1333484481
Atomization enthalpy at 298.15 K (kcal/mol): -1939.801628957
Atomization free energy at 298.15 K (kcal/mol): -1789.9436946311