Molecule SMILES: COc1c(c(c[nH]1)O)N
Rotational constants A, B, C (GHz): 2.94497, 1.30943, 0.95385
Dipole moment mu (Debye): 3.2217
Isotropic polarizability alpha (Bohr^3): 72.01
HOMO energy (Hartree): -0.1764
LUMO energy (Hartree): 0.0534
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 1205.5295
Zero-point vibrational energy (Hartree): 0.135894
Internal energy at 0 K (Hartree): -455.149381
Internal energy at 298.15 K (Hartree): -455.139938
Enthalpy at 298.15 K (Hartree): -455.138993
Free energy at 298.15 K (Hartree): -455.184013
Heat capacity at 298.15 K (cal/mol K): 34.284
Atomization energy at 0 K (kcal/mol): -1641.8503156131
Atomization energy at 298.15 K (kcal/mol): -1651.033282319
Atomization enthalpy at 298.15 K (kcal/mol): -1660.5155708181
Atomization free energy at 298.15 K (kcal/mol): -1526.826033386