Molecule SMILES: CN=c1oc(c(o1)N)N
Rotational constants A, B, C (GHz): 3.33422, 1.19523, 0.89027
Dipole moment mu (Debye): 3.7172
Isotropic polarizability alpha (Bohr^3): 71.76
HOMO energy (Hartree): -0.1888
LUMO energy (Hartree): 0.0474
HOMO-LUMO gap (Hartree): 0.2362
Electronic spatial extent r2 (Bohr^2): 1271.921
Zero-point vibrational energy (Hartree): 0.123986
Internal energy at 0 K (Hartree): -471.210012
Internal energy at 298.15 K (Hartree): -471.200802
Enthalpy at 298.15 K (Hartree): -471.199858
Free energy at 298.15 K (Hartree): -471.244868
Heat capacity at 298.15 K (cal/mol K): 32.96
Atomization energy at 0 K (kcal/mol): -1531.292642448
Atomization energy at 298.15 K (kcal/mol): -1539.7326384981
Atomization enthalpy at 298.15 K (kcal/mol): -1548.622558501
Atomization free energy at 298.15 K (kcal/mol): -1422.786296204