Molecule SMILES: CC(C#C)C1CC(=O)C1
Rotational constants A, B, C (GHz): 3.33066, 0.95722, 0.77364
Dipole moment mu (Debye): 2.6199
Isotropic polarizability alpha (Bohr^3): 82.05
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 1444.4741
Zero-point vibrational energy (Hartree): 0.156157
Internal energy at 0 K (Hartree): -385.869501
Internal energy at 298.15 K (Hartree): -385.859987
Enthalpy at 298.15 K (Hartree): -385.859043
Free energy at 298.15 K (Hartree): -385.904355
Heat capacity at 298.15 K (cal/mol K): 35.304
Atomization energy at 0 K (kcal/mol): -1900.1072921441
Atomization energy at 298.15 K (kcal/mol): -1911.0246937261
Atomization enthalpy at 298.15 K (kcal/mol): -1921.693601744
Atomization free energy at 298.15 K (kcal/mol): -1772.7235926531