Molecule SMILES: Cc1cc(oc1N)C
Rotational constants A, B, C (GHz): 3.57696, 1.71276, 1.1825
Dipole moment mu (Debye): 0.8191
Isotropic polarizability alpha (Bohr^3): 72.94
HOMO energy (Hartree): -0.1991
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 1024.8989
Zero-point vibrational energy (Hartree): 0.141536
Internal energy at 0 K (Hartree): -363.905496
Internal energy at 298.15 K (Hartree): -363.896818
Enthalpy at 298.15 K (Hartree): -363.895874
Free energy at 298.15 K (Hartree): -363.938725
Heat capacity at 298.15 K (cal/mol K): 31.077
Atomization energy at 0 K (kcal/mol): -1677.9383582031
Atomization energy at 298.15 K (kcal/mol): -1687.6019968031
Atomization enthalpy at 298.15 K (kcal/mol): -1697.08554032
Atomization free energy at 298.15 K (kcal/mol): -1565.0394489591