Molecule SMILES: Cc1c(cn(n1)C)CO
Rotational constants A, B, C (GHz): 2.29406, 1.34294, 0.86082
Dipole moment mu (Debye): 1.6412
Isotropic polarizability alpha (Bohr^3): 80.25
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): 0.0343
HOMO-LUMO gap (Hartree): 0.252
Electronic spatial extent r2 (Bohr^2): 1346.8466
Zero-point vibrational energy (Hartree): 0.158694
Internal energy at 0 K (Hartree): -419.229908
Internal energy at 298.15 K (Hartree): -419.219923
Enthalpy at 298.15 K (Hartree): -419.218979
Free energy at 298.15 K (Hartree): -419.266283
Heat capacity at 298.15 K (cal/mol K): 34.439
Atomization energy at 0 K (kcal/mol): -1828.7149657051
Atomization energy at 298.15 K (kcal/mol): -1839.33555553
Atomization enthalpy at 298.15 K (kcal/mol): -1850.004463548
Atomization free energy at 298.15 K (kcal/mol): -1701.669493565