Molecule SMILES: CC#CC(C#C)(C#C)O
Rotational constants A, B, C (GHz): 2.05205, 1.11238, 0.91651
Dipole moment mu (Debye): 2.2002
Isotropic polarizability alpha (Bohr^3): 82.5
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): -0.0049
HOMO-LUMO gap (Hartree): 0.2536
Electronic spatial extent r2 (Bohr^2): 1369.444
Zero-point vibrational energy (Hartree): 0.106549
Internal energy at 0 K (Hartree): -383.370233
Internal energy at 298.15 K (Hartree): -383.359614
Enthalpy at 298.15 K (Hartree): -383.35867
Free energy at 298.15 K (Hartree): -383.407095
Heat capacity at 298.15 K (cal/mol K): 37.029
Atomization energy at 0 K (kcal/mol): -1587.49736856
Atomization energy at 298.15 K (kcal/mol): -1594.1671617211
Atomization enthalpy at 298.15 K (kcal/mol): -1602.464085719
Atomization free energy at 298.15 K (kcal/mol): -1488.1156306851