Molecule SMILES: CCc1cc(c([nH]1)N)O
Rotational constants A, B, C (GHz): 3.17159, 1.04135, 0.83627
Dipole moment mu (Debye): 0.7584
Isotropic polarizability alpha (Bohr^3): 80.55
HOMO energy (Hartree): -0.1736
LUMO energy (Hartree): 0.0525
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 1408.3439
Zero-point vibrational energy (Hartree): 0.159218
Internal energy at 0 K (Hartree): -419.240225
Internal energy at 298.15 K (Hartree): -419.230187
Enthalpy at 298.15 K (Hartree): -419.229243
Free energy at 298.15 K (Hartree): -419.2757
Heat capacity at 298.15 K (cal/mol K): 36.254
Atomization energy at 0 K (kcal/mol): -1835.1889760581
Atomization energy at 298.15 K (kcal/mol): -1845.7763079061
Atomization enthalpy at 298.15 K (kcal/mol): -1856.445215924
Atomization free energy at 298.15 K (kcal/mol): -1707.578745818