Molecule SMILES: c1nc2c(o1)CNC2
Rotational constants A, B, C (GHz): 4.87527, 2.08072, 1.48983
Dipole moment mu (Debye): 1.7993
Isotropic polarizability alpha (Bohr^3): 62.59
HOMO energy (Hartree): -0.2194
LUMO energy (Hartree): 0.002
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 790.7927
Zero-point vibrational energy (Hartree): 0.111012
Internal energy at 0 K (Hartree): -378.73043
Internal energy at 298.15 K (Hartree): -378.72431
Enthalpy at 298.15 K (Hartree): -378.723366
Free energy at 298.15 K (Hartree): -378.761172
Heat capacity at 298.15 K (cal/mol K): 22.646
Atomization energy at 0 K (kcal/mol): -1419.821316179
Atomization energy at 298.15 K (kcal/mol): -1428.42383706
Atomization enthalpy at 298.15 K (kcal/mol): -1436.128392562
Atomization free energy at 298.15 K (kcal/mol): -1325.110127791