Molecule SMILES: O=C1NCC11CNC=N1
Rotational constants A, B, C (GHz): 3.22526, 1.38076, 1.26047
Dipole moment mu (Debye): 3.8262
Isotropic polarizability alpha (Bohr^3): 70.96
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): 0.0153
HOMO-LUMO gap (Hartree): 0.2366
Electronic spatial extent r2 (Bohr^2): 1026.9808
Zero-point vibrational energy (Hartree): 0.126729
Internal energy at 0 K (Hartree): -434.093439
Internal energy at 298.15 K (Hartree): -434.085763
Enthalpy at 298.15 K (Hartree): -434.084819
Free energy at 298.15 K (Hartree): -434.12598
Heat capacity at 298.15 K (cal/mol K): 28.556
Atomization energy at 0 K (kcal/mol): -1594.817888554
Atomization energy at 298.15 K (kcal/mol): -1604.221110919
Atomization enthalpy at 298.15 K (kcal/mol): -1613.111030922
Atomization free energy at 298.15 K (kcal/mol): -1485.1148826471