Molecule SMILES: CCC#CC1(CO1)C#C
Rotational constants A, B, C (GHz): 2.87173, 0.82321, 0.69535
Dipole moment mu (Debye): 2.0137
Isotropic polarizability alpha (Bohr^3): 86.01
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.2524
Electronic spatial extent r2 (Bohr^2): 1660.0501
Zero-point vibrational energy (Hartree): 0.132141
Internal energy at 0 K (Hartree): -384.602376
Internal energy at 298.15 K (Hartree): -384.592444
Enthalpy at 298.15 K (Hartree): -384.5915
Free energy at 298.15 K (Hartree): -384.639845
Heat capacity at 298.15 K (cal/mol K): 35.033
Atomization energy at 0 K (kcal/mol): -1732.8265704331
Atomization energy at 298.15 K (kcal/mol): -1741.7045677651
Atomization enthalpy at 298.15 K (kcal/mol): -1751.187483773
Atomization free energy at 298.15 K (kcal/mol): -1620.4547687491