Molecule SMILES: C(C1CO1)C1=CNN=C1
Rotational constants A, B, C (GHz): 5.08819, 0.92149, 0.81562
Dipole moment mu (Debye): 3.8069
Isotropic polarizability alpha (Bohr^3): 74.28
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2598
Electronic spatial extent r2 (Bohr^2): 1366.0998
Zero-point vibrational energy (Hartree): 0.138003
Internal energy at 0 K (Hartree): -418.001647
Internal energy at 298.15 K (Hartree): -417.993771
Enthalpy at 298.15 K (Hartree): -417.992827
Free energy at 298.15 K (Hartree): -418.035355
Heat capacity at 298.15 K (cal/mol K): 28.879
Atomization energy at 0 K (kcal/mol): -1685.8217537701
Atomization energy at 298.15 K (kcal/mol): -1695.988654588
Atomization enthalpy at 298.15 K (kcal/mol): -1705.471570596
Atomization free energy at 298.15 K (kcal/mol): -1570.473676899