Molecule SMILES: C#Cc1cn[nH]c1CO
Rotational constants A, B, C (GHz): 2.34096, 1.4664, 0.90922
Dipole moment mu (Debye): 3.6624
Isotropic polarizability alpha (Bohr^3): 76.69
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): 0.0038
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 1204.4426
Zero-point vibrational energy (Hartree): 0.112958
Internal energy at 0 K (Hartree): -416.793314
Internal energy at 298.15 K (Hartree): -416.784755
Enthalpy at 298.15 K (Hartree): -416.783811
Free energy at 298.15 K (Hartree): -416.827183
Heat capacity at 298.15 K (cal/mol K): 30.95
Atomization energy at 0 K (kcal/mol): -1555.433541187
Atomization energy at 298.15 K (kcal/mol): -1563.39474787
Atomization enthalpy at 298.15 K (kcal/mol): -1571.691671868
Atomization free energy at 298.15 K (kcal/mol): -1453.5574550371