Molecule SMILES: CCc1cc([nH]c1O)N
Rotational constants A, B, C (GHz): 2.54544, 1.2009, 0.86772
Dipole moment mu (Debye): 0.6119
Isotropic polarizability alpha (Bohr^3): 79.85
HOMO energy (Hartree): -0.1677
LUMO energy (Hartree): 0.0586
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1359.5531
Zero-point vibrational energy (Hartree): 0.15896
Internal energy at 0 K (Hartree): -419.240373
Internal energy at 298.15 K (Hartree): -419.230299
Enthalpy at 298.15 K (Hartree): -419.229355
Free energy at 298.15 K (Hartree): -419.276038
Heat capacity at 298.15 K (cal/mol K): 36.325
Atomization energy at 0 K (kcal/mol): -1835.28184739
Atomization energy at 298.15 K (kcal/mol): -1845.846588914
Atomization enthalpy at 298.15 K (kcal/mol): -1856.515496932
Atomization free energy at 298.15 K (kcal/mol): -1707.7908438601