Molecule SMILES: COc1cc([nH]c1N)O
Rotational constants A, B, C (GHz): 2.40376, 1.35104, 0.87372
Dipole moment mu (Debye): 1.4745
Isotropic polarizability alpha (Bohr^3): 72.53
HOMO energy (Hartree): -0.1628
LUMO energy (Hartree): 0.0696
HOMO-LUMO gap (Hartree): 0.2324
Electronic spatial extent r2 (Bohr^2): 1280.409
Zero-point vibrational energy (Hartree): 0.135408
Internal energy at 0 K (Hartree): -455.152422
Internal energy at 298.15 K (Hartree): -455.142746
Enthalpy at 298.15 K (Hartree): -455.141801
Free energy at 298.15 K (Hartree): -455.186969
Heat capacity at 298.15 K (cal/mol K): 34.84
Atomization energy at 0 K (kcal/mol): -1643.758570482
Atomization energy at 298.15 K (kcal/mol): -1652.795327591
Atomization enthalpy at 298.15 K (kcal/mol): -1662.27761609
Atomization free energy at 298.15 K (kcal/mol): -1528.68094999