Molecule SMILES: C(C1CO1)N1C=CC=N1
Rotational constants A, B, C (GHz): 5.11629, 0.98094, 0.86959
Dipole moment mu (Debye): 2.0195
Isotropic polarizability alpha (Bohr^3): 74.99
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.262
Electronic spatial extent r2 (Bohr^2): 1307.2541
Zero-point vibrational energy (Hartree): 0.137778
Internal energy at 0 K (Hartree): -417.99912
Internal energy at 298.15 K (Hartree): -417.991338
Enthalpy at 298.15 K (Hartree): -417.990393
Free energy at 298.15 K (Hartree): -418.033129
Heat capacity at 298.15 K (cal/mol K): 28.328
Atomization energy at 0 K (kcal/mol): -1684.236038527
Atomization energy at 298.15 K (kcal/mol): -1694.461925191
Atomization enthalpy at 298.15 K (kcal/mol): -1703.94421369
Atomization free energy at 298.15 K (kcal/mol): -1569.076841865