Molecule SMILES: C#Cc1c(c[nH]c1N)O
Rotational constants A, B, C (GHz): 2.04489, 1.8724, 0.97979
Dipole moment mu (Debye): 2.7357
Isotropic polarizability alpha (Bohr^3): 78.71
HOMO energy (Hartree): -0.1783
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2
Electronic spatial extent r2 (Bohr^2): 1129.0693
Zero-point vibrational energy (Hartree): 0.112321
Internal energy at 0 K (Hartree): -416.808297
Internal energy at 298.15 K (Hartree): -416.799355
Enthalpy at 298.15 K (Hartree): -416.798411
Free energy at 298.15 K (Hartree): -416.841372
Heat capacity at 298.15 K (cal/mol K): 33.778
Atomization energy at 0 K (kcal/mol): -1564.835508534
Atomization energy at 298.15 K (kcal/mol): -1572.55637927
Atomization enthalpy at 298.15 K (kcal/mol): -1580.853303268
Atomization free energy at 298.15 K (kcal/mol): -1462.461180238