Molecule SMILES: OC1CNC2=C1NC=C2
Rotational constants A, B, C (GHz): 2.98563, 1.61275, 1.09184
Dipole moment mu (Debye): 1.3361
Isotropic polarizability alpha (Bohr^3): 76.48
HOMO energy (Hartree): -0.1724
LUMO energy (Hartree): 0.036
HOMO-LUMO gap (Hartree): 0.2084
Electronic spatial extent r2 (Bohr^2): 1069.495
Zero-point vibrational energy (Hartree): 0.139279
Internal energy at 0 K (Hartree): -418.022609
Internal energy at 298.15 K (Hartree): -418.014988
Enthalpy at 298.15 K (Hartree): -418.014044
Free energy at 298.15 K (Hartree): -418.054717
Heat capacity at 298.15 K (cal/mol K): 29.817
Atomization energy at 0 K (kcal/mol): -1698.975597428
Atomization energy at 298.15 K (kcal/mol): -1709.302513041
Atomization enthalpy at 298.15 K (kcal/mol): -1718.785429049
Atomization free energy at 298.15 K (kcal/mol): -1582.623506157