Molecule SMILES: C#CC(=O)CC1CC1
Rotational constants A, B, C (GHz): 3.32612, 1.43208, 1.08586
Dipole moment mu (Debye): 2.9241
Isotropic polarizability alpha (Bohr^3): 71.25
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): -0.057
HOMO-LUMO gap (Hartree): 0.2
Electronic spatial extent r2 (Bohr^2): 1078.8727
Zero-point vibrational energy (Hartree): 0.128484
Internal energy at 0 K (Hartree): -346.567157
Internal energy at 298.15 K (Hartree): -346.558754
Enthalpy at 298.15 K (Hartree): -346.557809
Free energy at 298.15 K (Hartree): -346.601267
Heat capacity at 298.15 K (cal/mol K): 29.957
Atomization energy at 0 K (kcal/mol): -1614.57438191
Atomization energy at 298.15 K (kcal/mol): -1623.52266025
Atomization enthalpy at 298.15 K (kcal/mol): -1632.412580253
Atomization free energy at 298.15 K (kcal/mol): -1509.2218959001