Molecule SMILES: CC1(O)CC1C#CC#C
Rotational constants A, B, C (GHz): 4.6344, 0.701, 0.66515
Dipole moment mu (Debye): 2.2714
Isotropic polarizability alpha (Bohr^3): 94.49
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): -0.0123
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1675.4456
Zero-point vibrational energy (Hartree): 0.132364
Internal energy at 0 K (Hartree): -384.625919
Internal energy at 298.15 K (Hartree): -384.616232
Enthalpy at 298.15 K (Hartree): -384.615288
Free energy at 298.15 K (Hartree): -384.6604
Heat capacity at 298.15 K (cal/mol K): 36.098
Atomization energy at 0 K (kcal/mol): -1747.6000148201
Atomization energy at 298.15 K (kcal/mol): -1756.6317518571
Atomization enthalpy at 298.15 K (kcal/mol): -1766.114667865
Atomization free energy at 298.15 K (kcal/mol): -1633.353216244