Molecule SMILES: c1(nc(oc(=O)n1)N)N
Rotational constants A, B, C (GHz): 2.08692, 2.01256, 1.02453
Dipole moment mu (Debye): 6.1166
Isotropic polarizability alpha (Bohr^3): 65.25
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.2305
Electronic spatial extent r2 (Bohr^2): 1058.0592
Zero-point vibrational energy (Hartree): 0.090157
Internal energy at 0 K (Hartree): -486.166465
Internal energy at 298.15 K (Hartree): -486.158038
Enthalpy at 298.15 K (Hartree): -486.157094
Free energy at 298.15 K (Hartree): -486.199976
Heat capacity at 298.15 K (cal/mol K): 29.836
Atomization energy at 0 K (kcal/mol): -1355.704956595
Atomization energy at 298.15 K (kcal/mol): -1361.970006451
Atomization enthalpy at 298.15 K (kcal/mol): -1369.080938439
Atomization free energy at 298.15 K (kcal/mol): -1266.102946485