Molecule SMILES: CC#CC(C#C)C(C)O
Rotational constants A, B, C (GHz): 2.09807, 1.05469, 0.73065
Dipole moment mu (Debye): 1.691
Isotropic polarizability alpha (Bohr^3): 86.73
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0325
HOMO-LUMO gap (Hartree): 0.2793
Electronic spatial extent r2 (Bohr^2): 1566.5134
Zero-point vibrational energy (Hartree): 0.154887
Internal energy at 0 K (Hartree): -385.832995
Internal energy at 298.15 K (Hartree): -385.821928
Enthalpy at 298.15 K (Hartree): -385.820984
Free energy at 298.15 K (Hartree): -385.870774
Heat capacity at 298.15 K (cal/mol K): 38.837
Atomization energy at 0 K (kcal/mol): -1877.19944859
Atomization energy at 298.15 K (kcal/mol): -1887.1423286951
Atomization enthalpy at 298.15 K (kcal/mol): -1897.811236713
Atomization free energy at 298.15 K (kcal/mol): -1751.6512129241