Molecule SMILES: CC#CC1(CC(=O)C1)C
Rotational constants A, B, C (GHz): 3.45422, 0.8391, 0.76675
Dipole moment mu (Debye): 3.0522
Isotropic polarizability alpha (Bohr^3): 85.82
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 1552.4069
Zero-point vibrational energy (Hartree): 0.155727
Internal energy at 0 K (Hartree): -385.882389
Internal energy at 298.15 K (Hartree): -385.872318
Enthalpy at 298.15 K (Hartree): -385.871374
Free energy at 298.15 K (Hartree): -385.919144
Heat capacity at 298.15 K (cal/mol K): 35.916
Atomization energy at 0 K (kcal/mol): -1908.1946281361
Atomization energy at 298.15 K (kcal/mol): -1918.7625072051
Atomization enthalpy at 298.15 K (kcal/mol): -1929.431415223
Atomization free energy at 298.15 K (kcal/mol): -1782.0038232541