Molecule SMILES: CC(C)Nc1ccon1
Rotational constants A, B, C (GHz): 4.24729, 0.8966, 0.8536
Dipole moment mu (Debye): 3.3396
Isotropic polarizability alpha (Bohr^3): 78.59
HOMO energy (Hartree): -0.2168
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1421.8723
Zero-point vibrational energy (Hartree): 0.159294
Internal energy at 0 K (Hartree): -419.205581
Internal energy at 298.15 K (Hartree): -419.196631
Enthalpy at 298.15 K (Hartree): -419.195687
Free energy at 298.15 K (Hartree): -419.239959
Heat capacity at 298.15 K (cal/mol K): 33.192
Atomization energy at 0 K (kcal/mol): -1813.449554262
Atomization energy at 298.15 K (kcal/mol): -1824.7196159021
Atomization enthalpy at 298.15 K (kcal/mol): -1835.3885239201
Atomization free energy at 298.15 K (kcal/mol): -1685.150946649