Molecule SMILES: Cc1c(cco1)N
Rotational constants A, B, C (GHz): 3.59036, 3.37098, 1.76228
Dipole moment mu (Debye): 1.5904
Isotropic polarizability alpha (Bohr^3): 60.29
HOMO energy (Hartree): -0.1862
LUMO energy (Hartree): 0.0313
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 694.6533
Zero-point vibrational energy (Hartree): 0.114142
Internal energy at 0 K (Hartree): -324.604397
Internal energy at 298.15 K (Hartree): -324.597486
Enthalpy at 298.15 K (Hartree): -324.596542
Free energy at 298.15 K (Hartree): -324.635134
Heat capacity at 298.15 K (cal/mol K): 25.193
Atomization energy at 0 K (kcal/mol): -1393.186696674
Atomization energy at 298.15 K (kcal/mol): -1401.292857936
Atomization enthalpy at 298.15 K (kcal/mol): -1408.998040947
Atomization free energy at 298.15 K (kcal/mol): -1301.222115179