Molecule SMILES: CC#CC12CCC1O2
Rotational constants A, B, C (GHz): 6.1343, 1.07301, 1.00002
Dipole moment mu (Debye): 2.0499
Isotropic polarizability alpha (Bohr^3): 76.46
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 1206.3508
Zero-point vibrational energy (Hartree): 0.129025
Internal energy at 0 K (Hartree): -346.544145
Internal energy at 298.15 K (Hartree): -346.536083
Enthalpy at 298.15 K (Hartree): -346.535139
Free energy at 298.15 K (Hartree): -346.577801
Heat capacity at 298.15 K (cal/mol K): 28.751
Atomization energy at 0 K (kcal/mol): -1600.1341448021
Atomization energy at 298.15 K (kcal/mol): -1609.2964037111
Atomization enthalpy at 298.15 K (kcal/mol): -1618.186951223
Atomization free energy at 298.15 K (kcal/mol): -1494.4967697061