Molecule SMILES: CCc1nc(c(o1)N)N
Rotational constants A, B, C (GHz): 3.14915, 1.12851, 0.8842
Dipole moment mu (Debye): 2.0659
Isotropic polarizability alpha (Bohr^3): 76.85
HOMO energy (Hartree): -0.188
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2074
Electronic spatial extent r2 (Bohr^2): 1338.7532
Zero-point vibrational energy (Hartree): 0.14857
Internal energy at 0 K (Hartree): -435.306536
Internal energy at 298.15 K (Hartree): -435.297246
Enthalpy at 298.15 K (Hartree): -435.296302
Free energy at 298.15 K (Hartree): -435.340925
Heat capacity at 298.15 K (cal/mol K): 34.202
Atomization energy at 0 K (kcal/mol): -1728.195554013
Atomization energy at 298.15 K (kcal/mol): -1738.36308234
Atomization enthalpy at 298.15 K (kcal/mol): -1748.438994353
Atomization free energy at 298.15 K (kcal/mol): -1606.281222966