Molecule SMILES: C1COc2c1nn[nH]2
Rotational constants A, B, C (GHz): 4.97202, 2.13081, 1.51998
Dipole moment mu (Debye): 4.143
Isotropic polarizability alpha (Bohr^3): 59.09
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 764.7559
Zero-point vibrational energy (Hartree): 0.098699
Internal energy at 0 K (Hartree): -394.760115
Internal energy at 298.15 K (Hartree): -394.754041
Enthalpy at 298.15 K (Hartree): -394.753097
Free energy at 298.15 K (Hartree): -394.791335
Heat capacity at 298.15 K (cal/mol K): 22.235
Atomization energy at 0 K (kcal/mol): -1289.8447495
Atomization energy at 298.15 K (kcal/mol): -1297.586955542
Atomization enthalpy at 298.15 K (kcal/mol): -1304.6985150391
Atomization free energy at 298.15 K (kcal/mol): -1201.8108843811