Molecule SMILES: NC1C2NC2COC1=N
Rotational constants A, B, C (GHz): 2.41333, 1.84726, 1.22153
Dipole moment mu (Debye): 3.7527
Isotropic polarizability alpha (Bohr^3): 72.77
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0322
HOMO-LUMO gap (Hartree): 0.2714
Electronic spatial extent r2 (Bohr^2): 1030.3971
Zero-point vibrational energy (Hartree): 0.150777
Internal energy at 0 K (Hartree): -435.246362
Internal energy at 298.15 K (Hartree): -435.238418
Enthalpy at 298.15 K (Hartree): -435.237474
Free energy at 298.15 K (Hartree): -435.278922
Heat capacity at 298.15 K (cal/mol K): 30.624
Atomization energy at 0 K (kcal/mol): -1690.435827447
Atomization energy at 298.15 K (kcal/mol): -1701.4479828881
Atomization enthalpy at 298.15 K (kcal/mol): -1711.523894901
Atomization free energy at 298.15 K (kcal/mol): -1567.373782439