Molecule SMILES: c1c(oc(n1)C#N)N
Rotational constants A, B, C (GHz): 6.37174, 1.43165, 1.17014
Dipole moment mu (Debye): 6.7447
Isotropic polarizability alpha (Bohr^3): 64.64
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): -0.0484
HOMO-LUMO gap (Hartree): 0.18
Electronic spatial extent r2 (Bohr^2): 922.2497
Zero-point vibrational energy (Hartree): 0.073698
Internal energy at 0 K (Hartree): -393.617869
Internal energy at 298.15 K (Hartree): -393.611222
Enthalpy at 298.15 K (Hartree): -393.610278
Free energy at 298.15 K (Hartree): -393.648691
Heat capacity at 298.15 K (cal/mol K): 24.107
Atomization energy at 0 K (kcal/mol): -1200.9267242
Atomization energy at 298.15 K (kcal/mol): -1206.532262097
Atomization enthalpy at 298.15 K (kcal/mol): -1212.457829584
Atomization free energy at 298.15 K (kcal/mol): -1126.014072271