Molecule SMILES: Cc1c(cc(o1)CO)N
Rotational constants A, B, C (GHz): 3.13869, 1.07865, 0.84973
Dipole moment mu (Debye): 2.251
Isotropic polarizability alpha (Bohr^3): 77.72
HOMO energy (Hartree): -0.1887
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 1363.1434
Zero-point vibrational energy (Hartree): 0.147019
Internal energy at 0 K (Hartree): -439.110234
Internal energy at 298.15 K (Hartree): -439.10059
Enthalpy at 298.15 K (Hartree): -439.099646
Free energy at 298.15 K (Hartree): -439.145185
Heat capacity at 298.15 K (cal/mol K): 34.584
Atomization energy at 0 K (kcal/mol): -1765.8893921341
Atomization energy at 298.15 K (kcal/mol): -1775.8354097841
Atomization enthalpy at 298.15 K (kcal/mol): -1785.911321797
Atomization free energy at 298.15 K (kcal/mol): -1644.6879113111