Molecule SMILES: COc1c(onn1)N
Rotational constants A, B, C (GHz): 3.59072, 1.93209, 1.26766
Dipole moment mu (Debye): 4.0974
Isotropic polarizability alpha (Bohr^3): 58.78
HOMO energy (Hartree): -0.2047
LUMO energy (Hartree): -0.0189
HOMO-LUMO gap (Hartree): 0.1859
Electronic spatial extent r2 (Bohr^2): 894.6749
Zero-point vibrational energy (Hartree): 0.094639
Internal energy at 0 K (Hartree): -431.879635
Internal energy at 298.15 K (Hartree): -431.871933
Enthalpy at 298.15 K (Hartree): -431.870989
Free energy at 298.15 K (Hartree): -431.912364
Heat capacity at 298.15 K (cal/mol K): 27.065
Atomization energy at 0 K (kcal/mol): -1228.168772417
Atomization energy at 298.15 K (kcal/mol): -1234.8887662981
Atomization enthalpy at 298.15 K (kcal/mol): -1242.000325795
Atomization free energy at 298.15 K (kcal/mol): -1140.8257947071