Molecule SMILES: Cc1nc(nn1C)CO
Rotational constants A, B, C (GHz): 3.36822, 1.12722, 0.87081
Dipole moment mu (Debye): 4.9136
Isotropic polarizability alpha (Bohr^3): 75.21
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2523
Electronic spatial extent r2 (Bohr^2): 1329.5048
Zero-point vibrational energy (Hartree): 0.147799
Internal energy at 0 K (Hartree): -435.300669
Internal energy at 298.15 K (Hartree): -435.291063
Enthalpy at 298.15 K (Hartree): -435.290119
Free energy at 298.15 K (Hartree): -435.336692
Heat capacity at 298.15 K (cal/mol K): 32.937
Atomization energy at 0 K (kcal/mol): -1724.51395871
Atomization energy at 298.15 K (kcal/mol): -1734.483194193
Atomization enthalpy at 298.15 K (kcal/mol): -1744.559106206
Atomization free energy at 298.15 K (kcal/mol): -1603.624977369