Molecule SMILES: COc1c(c(c[nH]1)N)O
Rotational constants A, B, C (GHz): 3.04952, 1.27156, 0.9514
Dipole moment mu (Debye): 1.9141
Isotropic polarizability alpha (Bohr^3): 72.9
HOMO energy (Hartree): -0.1712
LUMO energy (Hartree): 0.0501
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1221.6426
Zero-point vibrational energy (Hartree): 0.135206
Internal energy at 0 K (Hartree): -455.14646
Internal energy at 298.15 K (Hartree): -455.13669
Enthalpy at 298.15 K (Hartree): -455.135746
Free energy at 298.15 K (Hartree): -455.181175
Heat capacity at 298.15 K (cal/mol K): 35.121
Atomization energy at 0 K (kcal/mol): -1640.0173618241
Atomization energy at 298.15 K (kcal/mol): -1648.995133087
Atomization enthalpy at 298.15 K (kcal/mol): -1658.478049095
Atomization free energy at 298.15 K (kcal/mol): -1525.045162844