Molecule SMILES: CC1CC1(C#C)C(C)=O
Rotational constants A, B, C (GHz): 2.07203, 1.53846, 1.03675
Dipole moment mu (Debye): 2.1052
Isotropic polarizability alpha (Bohr^3): 83.61
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0146
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 1217.4169
Zero-point vibrational energy (Hartree): 0.155383
Internal energy at 0 K (Hartree): -385.877062
Internal energy at 298.15 K (Hartree): -385.867014
Enthalpy at 298.15 K (Hartree): -385.86607
Free energy at 298.15 K (Hartree): -385.911959
Heat capacity at 298.15 K (cal/mol K): 36.924
Atomization energy at 0 K (kcal/mol): -1904.8518876931
Atomization energy at 298.15 K (kcal/mol): -1915.4341994691
Atomization enthalpy at 298.15 K (kcal/mol): -1926.103107487
Atomization free energy at 298.15 K (kcal/mol): -1777.4951710891