Molecule SMILES: CCc1c(nc([nH]1)O)N
Rotational constants A, B, C (GHz): 2.48494, 1.27436, 0.89212
Dipole moment mu (Debye): 1.6498
Isotropic polarizability alpha (Bohr^3): 76
HOMO energy (Hartree): -0.1695
LUMO energy (Hartree): 0.0541
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 1305.9804
Zero-point vibrational energy (Hartree): 0.148408
Internal energy at 0 K (Hartree): -435.315698
Internal energy at 298.15 K (Hartree): -435.30618
Enthalpy at 298.15 K (Hartree): -435.305236
Free energy at 298.15 K (Hartree): -435.350284
Heat capacity at 298.15 K (cal/mol K): 34.758
Atomization energy at 0 K (kcal/mol): -1733.944791471
Atomization energy at 298.15 K (kcal/mol): -1743.969247746
Atomization enthalpy at 298.15 K (kcal/mol): -1754.045159759
Atomization free energy at 298.15 K (kcal/mol): -1612.1540796971