Molecule SMILES: COc1c([nH]c(n1)N)O
Rotational constants A, B, C (GHz): 2.43673, 1.41361, 0.91998
Dipole moment mu (Debye): 2.1692
Isotropic polarizability alpha (Bohr^3): 69.13
HOMO energy (Hartree): -0.1671
LUMO energy (Hartree): 0.0542
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1226.8474
Zero-point vibrational energy (Hartree): 0.124388
Internal energy at 0 K (Hartree): -471.221559
Internal energy at 298.15 K (Hartree): -471.21223
Enthalpy at 298.15 K (Hartree): -471.211286
Free energy at 298.15 K (Hartree): -471.255817
Heat capacity at 298.15 K (cal/mol K): 33.381
Atomization energy at 0 K (kcal/mol): -1538.5384888711
Atomization energy at 298.15 K (kcal/mol): -1546.90381135
Atomization enthalpy at 298.15 K (kcal/mol): -1555.793731353
Atomization free energy at 298.15 K (kcal/mol): -1429.656892245