Molecule SMILES: CC#CC(=O)C1(CC1)C
Rotational constants A, B, C (GHz): 3.36617, 0.92921, 0.77955
Dipole moment mu (Debye): 3.3287
Isotropic polarizability alpha (Bohr^3): 88.03
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): -0.0457
HOMO-LUMO gap (Hartree): 0.2039
Electronic spatial extent r2 (Bohr^2): 1514.1515
Zero-point vibrational energy (Hartree): 0.156262
Internal energy at 0 K (Hartree): -385.879472
Internal energy at 298.15 K (Hartree): -385.869196
Enthalpy at 298.15 K (Hartree): -385.868251
Free energy at 298.15 K (Hartree): -385.916847
Heat capacity at 298.15 K (cal/mol K): 35.973
Atomization energy at 0 K (kcal/mol): -1906.3641843831
Atomization energy at 298.15 K (kcal/mol): -1916.803424107
Atomization enthalpy at 298.15 K (kcal/mol): -1927.471704616
Atomization free energy at 298.15 K (kcal/mol): -1780.5624350811