Molecule SMILES: Cn1cc(cc1N)CO
Rotational constants A, B, C (GHz): 3.48957, 1.02715, 0.81511
Dipole moment mu (Debye): 3.3457
Isotropic polarizability alpha (Bohr^3): 80.71
HOMO energy (Hartree): -0.1844
LUMO energy (Hartree): 0.0473
HOMO-LUMO gap (Hartree): 0.2317
Electronic spatial extent r2 (Bohr^2): 1402.2222
Zero-point vibrational energy (Hartree): 0.159765
Internal energy at 0 K (Hartree): -419.230303
Internal energy at 298.15 K (Hartree): -419.220577
Enthalpy at 298.15 K (Hartree): -419.219633
Free energy at 298.15 K (Hartree): -419.2652
Heat capacity at 298.15 K (cal/mol K): 35.172
Atomization energy at 0 K (kcal/mol): -1828.96283176
Atomization energy at 298.15 K (kcal/mol): -1839.745946416
Atomization enthalpy at 298.15 K (kcal/mol): -1850.414854434
Atomization free energy at 298.15 K (kcal/mol): -1700.989901318