Molecule SMILES: CNc1c(ocn1)C#C
Rotational constants A, B, C (GHz): 2.39958, 1.50481, 0.93424
Dipole moment mu (Debye): 1.405
Isotropic polarizability alpha (Bohr^3): 81.64
HOMO energy (Hartree): -0.1925
LUMO energy (Hartree): -0.0177
HOMO-LUMO gap (Hartree): 0.1748
Electronic spatial extent r2 (Bohr^2): 1198.3479
Zero-point vibrational energy (Hartree): 0.112345
Internal energy at 0 K (Hartree): -416.803659
Internal energy at 298.15 K (Hartree): -416.795018
Enthalpy at 298.15 K (Hartree): -416.794074
Free energy at 298.15 K (Hartree): -416.837344
Heat capacity at 298.15 K (cal/mol K): 31.001
Atomization energy at 0 K (kcal/mol): -1561.925121792
Atomization energy at 298.15 K (kcal/mol): -1569.834872737
Atomization enthalpy at 298.15 K (kcal/mol): -1578.131796735
Atomization free energy at 298.15 K (kcal/mol): -1459.933573986