Molecule SMILES: CCc1cc([nH]c1N)O
Rotational constants A, B, C (GHz): 2.48352, 1.21809, 0.86702
Dipole moment mu (Debye): 0.3221
Isotropic polarizability alpha (Bohr^3): 79.3
HOMO energy (Hartree): -0.1725
LUMO energy (Hartree): 0.064
HOMO-LUMO gap (Hartree): 0.2364
Electronic spatial extent r2 (Bohr^2): 1350.9866
Zero-point vibrational energy (Hartree): 0.159153
Internal energy at 0 K (Hartree): -419.241361
Internal energy at 298.15 K (Hartree): -419.231419
Enthalpy at 298.15 K (Hartree): -419.230475
Free energy at 298.15 K (Hartree): -419.276526
Heat capacity at 298.15 K (cal/mol K): 36.317
Atomization energy at 0 K (kcal/mol): -1835.901826282
Atomization energy at 298.15 K (kcal/mol): -1846.5493989941
Atomization enthalpy at 298.15 K (kcal/mol): -1857.2183070121
Atomization free energy at 298.15 K (kcal/mol): -1708.097068252