Molecule SMILES: Cc1c(c(nn1C)N)O
Rotational constants A, B, C (GHz): 2.40703, 1.58463, 0.97099
Dipole moment mu (Debye): 0.9216
Isotropic polarizability alpha (Bohr^3): 77.11
HOMO energy (Hartree): -0.1927
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1201.3616
Zero-point vibrational energy (Hartree): 0.147362
Internal energy at 0 K (Hartree): -435.287286
Internal energy at 298.15 K (Hartree): -435.277287
Enthalpy at 298.15 K (Hartree): -435.276343
Free energy at 298.15 K (Hartree): -435.322762
Heat capacity at 298.15 K (cal/mol K): 34.995
Atomization energy at 0 K (kcal/mol): -1716.116005763
Atomization energy at 298.15 K (kcal/mol): -1725.838630209
Atomization enthalpy at 298.15 K (kcal/mol): -1735.914542222
Atomization free energy at 298.15 K (kcal/mol): -1594.883776999