Molecule SMILES: C#CCc1[nH]c(=O)on1
Rotational constants A, B, C (GHz): 6.37266, 0.90433, 0.79581
Dipole moment mu (Debye): 5.4124
Isotropic polarizability alpha (Bohr^3): 65.36
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): -0.006
HOMO-LUMO gap (Hartree): 0.2548
Electronic spatial extent r2 (Bohr^2): 1319.6104
Zero-point vibrational energy (Hartree): 0.088214
Internal energy at 0 K (Hartree): -452.729816
Internal energy at 298.15 K (Hartree): -452.721835
Enthalpy at 298.15 K (Hartree): -452.720891
Free energy at 298.15 K (Hartree): -452.763162
Heat capacity at 298.15 K (cal/mol K): 28.699
Atomization energy at 0 K (kcal/mol): -1379.2547418561
Atomization energy at 298.15 K (kcal/mol): -1385.8009157441
Atomization enthalpy at 298.15 K (kcal/mol): -1392.911847732
Atomization free energy at 298.15 K (kcal/mol): -1290.165406599