Molecule SMILES: c1c(nc(o1)CN)N
Rotational constants A, B, C (GHz): 5.57656, 1.29899, 1.14076
Dipole moment mu (Debye): 2.4654
Isotropic polarizability alpha (Bohr^3): 64.3
HOMO energy (Hartree): -0.2008
LUMO energy (Hartree): 0.0087
HOMO-LUMO gap (Hartree): 0.2095
Electronic spatial extent r2 (Bohr^2): 1035.8518
Zero-point vibrational energy (Hartree): 0.121055
Internal energy at 0 K (Hartree): -396.003249
Internal energy at 298.15 K (Hartree): -395.995483
Enthalpy at 298.15 K (Hartree): -395.994539
Free energy at 298.15 K (Hartree): -396.036023
Heat capacity at 298.15 K (cal/mol K): 28.258
Atomization energy at 0 K (kcal/mol): -1442.070902792
Atomization energy at 298.15 K (kcal/mol): -1450.528469094
Atomization enthalpy at 298.15 K (kcal/mol): -1458.826020601
Atomization free energy at 298.15 K (kcal/mol): -1341.641224887