Molecule SMILES: c1c(cnc(n1)O)N
Rotational constants A, B, C (GHz): 5.96647, 1.58564, 1.25437
Dipole moment mu (Debye): 3.6957
Isotropic polarizability alpha (Bohr^3): 64.07
HOMO energy (Hartree): -0.2121
LUMO energy (Hartree): -0.037
HOMO-LUMO gap (Hartree): 0.1751
Electronic spatial extent r2 (Bohr^2): 892.0576
Zero-point vibrational energy (Hartree): 0.098345
Internal energy at 0 K (Hartree): -394.842058
Internal energy at 298.15 K (Hartree): -394.83549
Enthalpy at 298.15 K (Hartree): -394.834546
Free energy at 298.15 K (Hartree): -394.87258
Heat capacity at 298.15 K (cal/mol K): 25.15
Atomization energy at 0 K (kcal/mol): -1341.264719487
Atomization energy at 298.15 K (kcal/mol): -1348.696936083
Atomization enthalpy at 298.15 K (kcal/mol): -1355.80849558
Atomization free energy at 298.15 K (kcal/mol): -1252.792853086