Molecule SMILES: CNc1c(ocn1)N
Rotational constants A, B, C (GHz): 3.46412, 1.85385, 1.24095
Dipole moment mu (Debye): 2.0774
Isotropic polarizability alpha (Bohr^3): 64.82
HOMO energy (Hartree): -0.1874
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.2019
Electronic spatial extent r2 (Bohr^2): 945.9138
Zero-point vibrational energy (Hartree): 0.12057
Internal energy at 0 K (Hartree): -395.998695
Internal energy at 298.15 K (Hartree): -395.990933
Enthalpy at 298.15 K (Hartree): -395.989989
Free energy at 298.15 K (Hartree): -396.030912
Heat capacity at 298.15 K (cal/mol K): 28.012
Atomization energy at 0 K (kcal/mol): -1439.213226806
Atomization energy at 298.15 K (kcal/mol): -1447.673303144
Atomization enthalpy at 298.15 K (kcal/mol): -1455.970854651
Atomization free energy at 298.15 K (kcal/mol): -1338.434026388