Molecule SMILES: Cc1c(oc(n1)N)N
Rotational constants A, B, C (GHz): 3.55778, 1.84475, 1.23367
Dipole moment mu (Debye): 2.6026
Isotropic polarizability alpha (Bohr^3): 65.04
HOMO energy (Hartree): -0.1953
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.232
Electronic spatial extent r2 (Bohr^2): 949.2501
Zero-point vibrational energy (Hartree): 0.119853
Internal energy at 0 K (Hartree): -396.022259
Internal energy at 298.15 K (Hartree): -396.014302
Enthalpy at 298.15 K (Hartree): -396.013357
Free energy at 298.15 K (Hartree): -396.054099
Heat capacity at 298.15 K (cal/mol K): 29.562
Atomization energy at 0 K (kcal/mol): -1453.9998488821
Atomization energy at 298.15 K (kcal/mol): -1462.337560965
Atomization enthalpy at 298.15 K (kcal/mol): -1470.634484963
Atomization free energy at 298.15 K (kcal/mol): -1352.984077571