Molecule SMILES: CC1CC(C1)(C=O)C#C
Rotational constants A, B, C (GHz): 2.19215, 1.34876, 0.9793
Dipole moment mu (Debye): 2.141
Isotropic polarizability alpha (Bohr^3): 83.09
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1267.6224
Zero-point vibrational energy (Hartree): 0.156275
Internal energy at 0 K (Hartree): -385.860856
Internal energy at 298.15 K (Hartree): -385.851301
Enthalpy at 298.15 K (Hartree): -385.850357
Free energy at 298.15 K (Hartree): -385.895411
Heat capacity at 298.15 K (cal/mol K): 35.326
Atomization energy at 0 K (kcal/mol): -1894.6824768391
Atomization energy at 298.15 K (kcal/mol): -1905.5741505521
Atomization enthalpy at 298.15 K (kcal/mol): -1916.24305857
Atomization free energy at 298.15 K (kcal/mol): -1767.1111521571