Molecule SMILES: CCc1c([nH]nc1O)N
Rotational constants A, B, C (GHz): 2.02608, 1.68269, 0.98125
Dipole moment mu (Debye): 2.5694
Isotropic polarizability alpha (Bohr^3): 75.17
HOMO energy (Hartree): -0.2006
LUMO energy (Hartree): 0.0414
HOMO-LUMO gap (Hartree): 0.242
Electronic spatial extent r2 (Bohr^2): 1202.7274
Zero-point vibrational energy (Hartree): 0.148413
Internal energy at 0 K (Hartree): -435.293317
Internal energy at 298.15 K (Hartree): -435.283778
Enthalpy at 298.15 K (Hartree): -435.282834
Free energy at 298.15 K (Hartree): -435.327885
Heat capacity at 298.15 K (cal/mol K): 34.748
Atomization energy at 0 K (kcal/mol): -1719.900512542
Atomization energy at 298.15 K (kcal/mol): -1729.911791128
Atomization enthalpy at 298.15 K (kcal/mol): -1739.987703141
Atomization free energy at 298.15 K (kcal/mol): -1598.098505606