Molecule SMILES: Cn1c2cocc2nn1
Rotational constants A, B, C (GHz): 3.61156, 1.64253, 1.13718
Dipole moment mu (Debye): 3.5031
Isotropic polarizability alpha (Bohr^3): 71.62
HOMO energy (Hartree): -0.2122
LUMO energy (Hartree): -0.0428
HOMO-LUMO gap (Hartree): 0.1694
Electronic spatial extent r2 (Bohr^2): 992.3398
Zero-point vibrational energy (Hartree): 0.103019
Internal energy at 0 K (Hartree): -432.845952
Internal energy at 298.15 K (Hartree): -432.839074
Enthalpy at 298.15 K (Hartree): -432.838129
Free energy at 298.15 K (Hartree): -432.877415
Heat capacity at 298.15 K (cal/mol K): 25.863
Atomization energy at 0 K (kcal/mol): -1439.860188585
Atomization energy at 298.15 K (kcal/mol): -1447.987057644
Atomization enthalpy at 298.15 K (kcal/mol): -1455.690358128
Atomization free energy at 298.15 K (kcal/mol): -1342.851689748