Molecule SMILES: C#Cc1c(c(c[nH]1)N)O
Rotational constants A, B, C (GHz): 3.37593, 1.28618, 0.93271
Dipole moment mu (Debye): 1.7353
Isotropic polarizability alpha (Bohr^3): 81.75
HOMO energy (Hartree): -0.182
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.1887
Electronic spatial extent r2 (Bohr^2): 1181.3107
Zero-point vibrational energy (Hartree): 0.111841
Internal energy at 0 K (Hartree): -416.804083
Internal energy at 298.15 K (Hartree): -416.7948
Enthalpy at 298.15 K (Hartree): -416.793856
Free energy at 298.15 K (Hartree): -416.837651
Heat capacity at 298.15 K (cal/mol K): 34.191
Atomization energy at 0 K (kcal/mol): -1562.191185608
Atomization energy at 298.15 K (kcal/mol): -1569.698075775
Atomization enthalpy at 298.15 K (kcal/mol): -1577.994999773
Atomization free energy at 298.15 K (kcal/mol): -1460.126219249