Molecule SMILES: CCc1c(nc([nH]1)N)O
Rotational constants A, B, C (GHz): 2.46422, 1.28736, 0.89592
Dipole moment mu (Debye): 2.8698
Isotropic polarizability alpha (Bohr^3): 76.85
HOMO energy (Hartree): -0.1712
LUMO energy (Hartree): 0.0487
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 1306.8813
Zero-point vibrational energy (Hartree): 0.148438
Internal energy at 0 K (Hartree): -435.315852
Internal energy at 298.15 K (Hartree): -435.306384
Enthalpy at 298.15 K (Hartree): -435.30544
Free energy at 298.15 K (Hartree): -435.35025
Heat capacity at 298.15 K (cal/mol K): 34.78
Atomization energy at 0 K (kcal/mol): -1734.0414278571
Atomization energy at 298.15 K (kcal/mol): -1744.097259582
Atomization enthalpy at 298.15 K (kcal/mol): -1754.173171595
Atomization free energy at 298.15 K (kcal/mol): -1612.1327443911