Molecule SMILES: CCc1cc(c(o1)O)N
Rotational constants A, B, C (GHz): 3.23169, 1.08175, 0.85913
Dipole moment mu (Debye): 0.3179
Isotropic polarizability alpha (Bohr^3): 77.17
HOMO energy (Hartree): -0.1787
LUMO energy (Hartree): 0.0334
HOMO-LUMO gap (Hartree): 0.212
Electronic spatial extent r2 (Bohr^2): 1363.7055
Zero-point vibrational energy (Hartree): 0.147044
Internal energy at 0 K (Hartree): -439.113213
Internal energy at 298.15 K (Hartree): -439.103772
Enthalpy at 298.15 K (Hartree): -439.102828
Free energy at 298.15 K (Hartree): -439.147578
Heat capacity at 298.15 K (cal/mol K): 34.6
Atomization energy at 0 K (kcal/mol): -1767.758741445
Atomization energy at 298.15 K (kcal/mol): -1777.8321434221
Atomization enthalpy at 298.15 K (kcal/mol): -1787.908055435
Atomization free energy at 298.15 K (kcal/mol): -1646.1895403481