Molecule SMILES: C#Cc1c(nno1)N
Rotational constants A, B, C (GHz): 3.74454, 1.97574, 1.29479
Dipole moment mu (Debye): 4.3073
Isotropic polarizability alpha (Bohr^3): 64.97
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): -0.0579
HOMO-LUMO gap (Hartree): 0.1683
Electronic spatial extent r2 (Bohr^2): 846.7869
Zero-point vibrational energy (Hartree): 0.071603
Internal energy at 0 K (Hartree): -393.52231
Internal energy at 298.15 K (Hartree): -393.515427
Enthalpy at 298.15 K (Hartree): -393.514483
Free energy at 298.15 K (Hartree): -393.553279
Heat capacity at 298.15 K (cal/mol K): 25.44
Atomization energy at 0 K (kcal/mol): -1140.962591669
Atomization energy at 298.15 K (kcal/mol): -1146.420037442
Atomization enthalpy at 298.15 K (kcal/mol): -1152.345604929
Atomization free energy at 298.15 K (kcal/mol): -1066.142183563