Molecule SMILES: COc1c(c[nH]c1O)N
Rotational constants A, B, C (GHz): 2.0389, 1.7949, 1.00911
Dipole moment mu (Debye): 0.5571
Isotropic polarizability alpha (Bohr^3): 71.69
HOMO energy (Hartree): -0.166
LUMO energy (Hartree): 0.0664
HOMO-LUMO gap (Hartree): 0.2324
Electronic spatial extent r2 (Bohr^2): 1151.9208
Zero-point vibrational energy (Hartree): 0.135523
Internal energy at 0 K (Hartree): -455.149165
Internal energy at 298.15 K (Hartree): -455.139524
Enthalpy at 298.15 K (Hartree): -455.13858
Free energy at 298.15 K (Hartree): -455.18327
Heat capacity at 298.15 K (cal/mol K): 35.024
Atomization energy at 0 K (kcal/mol): -1641.714773669
Atomization energy at 298.15 K (kcal/mol): -1650.773493593
Atomization enthalpy at 298.15 K (kcal/mol): -1660.256409601
Atomization free energy at 298.15 K (kcal/mol): -1526.3597941991