Molecule SMILES: C#CC1(CC1)CCC=O
Rotational constants A, B, C (GHz): 2.81955, 0.87047, 0.73013
Dipole moment mu (Debye): 2.6659
Isotropic polarizability alpha (Bohr^3): 83.49
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 1552.9585
Zero-point vibrational energy (Hartree): 0.156079
Internal energy at 0 K (Hartree): -385.855231
Internal energy at 298.15 K (Hartree): -385.845435
Enthalpy at 298.15 K (Hartree): -385.84449
Free energy at 298.15 K (Hartree): -385.890903
Heat capacity at 298.15 K (cal/mol K): 35.431
Atomization energy at 0 K (kcal/mol): -1891.1527387141
Atomization energy at 298.15 K (kcal/mol): -1901.8931827581
Atomization enthalpy at 298.15 K (kcal/mol): -1912.561463267
Atomization free energy at 298.15 K (kcal/mol): -1764.2823415851