Molecule SMILES: Cc1c(oc(c1N)N)C
Rotational constants A, B, C (GHz): 2.22847, 1.59501, 0.94671
Dipole moment mu (Debye): 0.9564
Isotropic polarizability alpha (Bohr^3): 81.2
HOMO energy (Hartree): -0.1779
LUMO energy (Hartree): 0.0377
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 1248.9257
Zero-point vibrational energy (Hartree): 0.158829
Internal energy at 0 K (Hartree): -419.24436
Internal energy at 298.15 K (Hartree): -419.234378
Enthalpy at 298.15 K (Hartree): -419.233434
Free energy at 298.15 K (Hartree): -419.278781
Heat capacity at 298.15 K (cal/mol K): 36.5
Atomization energy at 0 K (kcal/mol): -1837.783725773
Atomization energy at 298.15 K (kcal/mol): -1848.4061981251
Atomization enthalpy at 298.15 K (kcal/mol): -1859.075106143
Atomization free energy at 298.15 K (kcal/mol): -1709.512101047