Molecule SMILES: C#Cc1[nH]c(c(n1)N)O
Rotational constants A, B, C (GHz): 3.86248, 1.12453, 0.87498
Dipole moment mu (Debye): 1.7198
Isotropic polarizability alpha (Bohr^3): 78.37
HOMO energy (Hartree): -0.1946
LUMO energy (Hartree): -0.008
HOMO-LUMO gap (Hartree): 0.1866
Electronic spatial extent r2 (Bohr^2): 1236.4113
Zero-point vibrational energy (Hartree): 0.101496
Internal energy at 0 K (Hartree): -432.867475
Internal energy at 298.15 K (Hartree): -432.859125
Enthalpy at 298.15 K (Hartree): -432.858181
Free energy at 298.15 K (Hartree): -432.90014
Heat capacity at 298.15 K (cal/mol K): 31.423
Atomization energy at 0 K (kcal/mol): -1453.366064792
Atomization energy at 298.15 K (kcal/mol): -1460.569240603
Atomization enthalpy at 298.15 K (kcal/mol): -1468.273168596
Atomization free energy at 298.15 K (kcal/mol): -1357.111831773