Molecule SMILES: CC(C#C)C(=O)C1CC1
Rotational constants A, B, C (GHz): 3.45829, 0.97818, 0.85946
Dipole moment mu (Debye): 2.8661
Isotropic polarizability alpha (Bohr^3): 83.09
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.0168
HOMO-LUMO gap (Hartree): 0.2269
Electronic spatial extent r2 (Bohr^2): 1398.659
Zero-point vibrational energy (Hartree): 0.15651
Internal energy at 0 K (Hartree): -385.864231
Internal energy at 298.15 K (Hartree): -385.854388
Enthalpy at 298.15 K (Hartree): -385.853444
Free energy at 298.15 K (Hartree): -385.899823
Heat capacity at 298.15 K (cal/mol K): 35.647
Atomization energy at 0 K (kcal/mol): -1896.8003197141
Atomization energy at 298.15 K (kcal/mol): -1907.511270835
Atomization enthalpy at 298.15 K (kcal/mol): -1918.180178853
Atomization free energy at 298.15 K (kcal/mol): -1769.8797218651