Molecule SMILES: COc1c([nH]c(n1)O)N
Rotational constants A, B, C (GHz): 2.28472, 1.48863, 0.91089
Dipole moment mu (Debye): 0.2027
Isotropic polarizability alpha (Bohr^3): 68.39
HOMO energy (Hartree): -0.1757
LUMO energy (Hartree): 0.06
HOMO-LUMO gap (Hartree): 0.2357
Electronic spatial extent r2 (Bohr^2): 1224.7053
Zero-point vibrational energy (Hartree): 0.124742
Internal energy at 0 K (Hartree): -471.228988
Internal energy at 298.15 K (Hartree): -471.219779
Enthalpy at 298.15 K (Hartree): -471.218835
Free energy at 298.15 K (Hartree): -471.263237
Heat capacity at 298.15 K (cal/mol K): 32.996
Atomization energy at 0 K (kcal/mol): -1543.2002532321
Atomization energy at 298.15 K (kcal/mol): -1551.6408767911
Atomization enthalpy at 298.15 K (kcal/mol): -1560.5307967941
Atomization free energy at 298.15 K (kcal/mol): -1434.3130090251