Molecule SMILES: CC(C=O)C1CC1C#C
Rotational constants A, B, C (GHz): 2.05622, 1.33306, 0.92536
Dipole moment mu (Debye): 3.0534
Isotropic polarizability alpha (Bohr^3): 82.26
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1303.6255
Zero-point vibrational energy (Hartree): 0.155816
Internal energy at 0 K (Hartree): -385.854791
Internal energy at 298.15 K (Hartree): -385.844822
Enthalpy at 298.15 K (Hartree): -385.843878
Free energy at 298.15 K (Hartree): -385.890719
Heat capacity at 298.15 K (cal/mol K): 35.831
Atomization energy at 0 K (kcal/mol): -1890.876634754
Atomization energy at 298.15 K (kcal/mol): -1901.508519741
Atomization enthalpy at 298.15 K (kcal/mol): -1912.177427759
Atomization free energy at 298.15 K (kcal/mol): -1764.166879929