Molecule SMILES: COc1cc(c(o1)N)O
Rotational constants A, B, C (GHz): 3.33011, 1.1671, 0.8731
Dipole moment mu (Debye): 1.7834
Isotropic polarizability alpha (Bohr^3): 69.78
HOMO energy (Hartree): -0.1788
LUMO energy (Hartree): 0.0447
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1273.7914
Zero-point vibrational energy (Hartree): 0.122942
Internal energy at 0 K (Hartree): -475.025643
Internal energy at 298.15 K (Hartree): -475.016334
Enthalpy at 298.15 K (Hartree): -475.01539
Free energy at 298.15 K (Hartree): -475.060173
Heat capacity at 298.15 K (cal/mol K): 33.384
Atomization energy at 0 K (kcal/mol): -1576.4745454661
Atomization energy at 298.15 K (kcal/mol): -1584.853045634
Atomization enthalpy at 298.15 K (kcal/mol): -1593.7429656371
Atomization free energy at 298.15 K (kcal/mol): -1468.123821454