Molecule SMILES: C#CCn1cc[nH]c1=O
Rotational constants A, B, C (GHz): 3.20228, 1.23861, 0.96118
Dipole moment mu (Debye): 3.4481
Isotropic polarizability alpha (Bohr^3): 72.46
HOMO energy (Hartree): -0.1966
LUMO energy (Hartree): 0.0327
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1178.4058
Zero-point vibrational energy (Hartree): 0.112768
Internal energy at 0 K (Hartree): -416.824217
Internal energy at 298.15 K (Hartree): -416.815914
Enthalpy at 298.15 K (Hartree): -416.81497
Free energy at 298.15 K (Hartree): -416.857917
Heat capacity at 298.15 K (cal/mol K): 30.553
Atomization energy at 0 K (kcal/mol): -1574.825451814
Atomization energy at 298.15 K (kcal/mol): -1582.947300801
Atomization enthalpy at 298.15 K (kcal/mol): -1591.244224799
Atomization free energy at 298.15 K (kcal/mol): -1472.843316643