Molecule SMILES: CCc1cc(c([nH]1)O)N
Rotational constants A, B, C (GHz): 3.21312, 1.03847, 0.83435
Dipole moment mu (Debye): 1.0703
Isotropic polarizability alpha (Bohr^3): 80.99
HOMO energy (Hartree): -0.1646
LUMO energy (Hartree): 0.0531
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1410.5152
Zero-point vibrational energy (Hartree): 0.159128
Internal energy at 0 K (Hartree): -419.238252
Internal energy at 298.15 K (Hartree): -419.228326
Enthalpy at 298.15 K (Hartree): -419.227382
Free energy at 298.15 K (Hartree): -419.273191
Heat capacity at 298.15 K (cal/mol K): 36.353
Atomization energy at 0 K (kcal/mol): -1833.950900801
Atomization energy at 298.15 K (kcal/mol): -1844.6085136571
Atomization enthalpy at 298.15 K (kcal/mol): -1855.277421675
Atomization free energy at 298.15 K (kcal/mol): -1706.004325737