Molecule SMILES: Cc1cc(nn1C)CO
Rotational constants A, B, C (GHz): 3.43633, 1.05569, 0.83765
Dipole moment mu (Debye): 1.7124
Isotropic polarizability alpha (Bohr^3): 80.59
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.2548
Electronic spatial extent r2 (Bohr^2): 1393.6574
Zero-point vibrational energy (Hartree): 0.158852
Internal energy at 0 K (Hartree): -419.23097
Internal energy at 298.15 K (Hartree): -419.22112
Enthalpy at 298.15 K (Hartree): -419.220175
Free energy at 298.15 K (Hartree): -419.266733
Heat capacity at 298.15 K (cal/mol K): 34.332
Atomization energy at 0 K (kcal/mol): -1829.381380263
Atomization energy at 298.15 K (kcal/mol): -1840.086683803
Atomization enthalpy at 298.15 K (kcal/mol): -1850.754964312
Atomization free energy at 298.15 K (kcal/mol): -1701.951872615