Molecule SMILES: O=CNC1=NC2CC2N1
Rotational constants A, B, C (GHz): 4.36723, 1.17305, 0.99776
Dipole moment mu (Debye): 0.6032
Isotropic polarizability alpha (Bohr^3): 72.56
HOMO energy (Hartree): -0.2088
LUMO energy (Hartree): -0.0146
HOMO-LUMO gap (Hartree): 0.1942
Electronic spatial extent r2 (Bohr^2): 1156.9833
Zero-point vibrational energy (Hartree): 0.126569
Internal energy at 0 K (Hartree): -434.094627
Internal energy at 298.15 K (Hartree): -434.087138
Enthalpy at 298.15 K (Hartree): -434.086194
Free energy at 298.15 K (Hartree): -434.126828
Heat capacity at 298.15 K (cal/mol K): 28.731
Atomization energy at 0 K (kcal/mol): -1595.563369246
Atomization energy at 298.15 K (kcal/mol): -1605.083935794
Atomization enthalpy at 298.15 K (kcal/mol): -1613.973855797
Atomization free energy at 298.15 K (kcal/mol): -1485.647010279