Molecule SMILES: CNc1c(nco1)C#C
Rotational constants A, B, C (GHz): 2.35333, 1.54832, 0.946
Dipole moment mu (Debye): 3.6761
Isotropic polarizability alpha (Bohr^3): 79.55
HOMO energy (Hartree): -0.1934
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2017
Electronic spatial extent r2 (Bohr^2): 1186.2915
Zero-point vibrational energy (Hartree): 0.112224
Internal energy at 0 K (Hartree): -416.801354
Internal energy at 298.15 K (Hartree): -416.792747
Enthalpy at 298.15 K (Hartree): -416.791803
Free energy at 298.15 K (Hartree): -416.835013
Heat capacity at 298.15 K (cal/mol K): 31.044
Atomization energy at 0 K (kcal/mol): -1560.478713547
Atomization energy at 298.15 K (kcal/mol): -1568.4097997981
Atomization enthalpy at 298.15 K (kcal/mol): -1576.706723796
Atomization free energy at 298.15 K (kcal/mol): -1458.470850507