Molecule SMILES: C#Cc1[nH]c(=O)[nH]n1
Rotational constants A, B, C (GHz): 7.069, 1.38014, 1.1547
Dipole moment mu (Debye): 2.6904
Isotropic polarizability alpha (Bohr^3): 62.64
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): -0.0375
HOMO-LUMO gap (Hartree): 0.1911
Electronic spatial extent r2 (Bohr^2): 929.2891
Zero-point vibrational energy (Hartree): 0.073192
Internal energy at 0 K (Hartree): -393.58885
Internal energy at 298.15 K (Hartree): -393.582149
Enthalpy at 298.15 K (Hartree): -393.581204
Free energy at 298.15 K (Hartree): -393.619682
Heat capacity at 298.15 K (cal/mol K): 24.74
Atomization energy at 0 K (kcal/mol): -1182.717040529
Atomization energy at 298.15 K (kcal/mol): -1188.28869294
Atomization enthalpy at 298.15 K (kcal/mol): -1194.213632918
Atomization free energy at 298.15 K (kcal/mol): -1107.8106636901