Molecule SMILES: Cc1cc(c(o1)NC)O
Rotational constants A, B, C (GHz): 2.27844, 1.40869, 0.90501
Dipole moment mu (Debye): 0.8161
Isotropic polarizability alpha (Bohr^3): 78.57
HOMO energy (Hartree): -0.1697
LUMO energy (Hartree): 0.0363
HOMO-LUMO gap (Hartree): 0.206
Electronic spatial extent r2 (Bohr^2): 1296.9677
Zero-point vibrational energy (Hartree): 0.14637
Internal energy at 0 K (Hartree): -439.104898
Internal energy at 298.15 K (Hartree): -439.095157
Enthalpy at 298.15 K (Hartree): -439.094213
Free energy at 298.15 K (Hartree): -439.139899
Heat capacity at 298.15 K (cal/mol K): 34.621
Atomization energy at 0 K (kcal/mol): -1762.54100411
Atomization energy at 298.15 K (kcal/mol): -1772.426153387
Atomization enthalpy at 298.15 K (kcal/mol): -1782.5020654
Atomization free energy at 298.15 K (kcal/mol): -1641.370898737