Molecule SMILES: CC(=O)C(C#C)C1CC1
Rotational constants A, B, C (GHz): 2.03336, 1.36989, 0.94192
Dipole moment mu (Debye): 2.1543
Isotropic polarizability alpha (Bohr^3): 81.89
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 1305.8651
Zero-point vibrational energy (Hartree): 0.155669
Internal energy at 0 K (Hartree): -385.860911
Internal energy at 298.15 K (Hartree): -385.850868
Enthalpy at 298.15 K (Hartree): -385.849923
Free energy at 298.15 K (Hartree): -385.896796
Heat capacity at 298.15 K (cal/mol K): 36.08
Atomization energy at 0 K (kcal/mol): -1894.716989834
Atomization energy at 298.15 K (kcal/mol): -1905.302439155
Atomization enthalpy at 298.15 K (kcal/mol): -1915.970719664
Atomization free energy at 298.15 K (kcal/mol): -1767.980252122