Molecule SMILES: Cc1coc(=O)cc1N
Rotational constants A, B, C (GHz): 3.10791, 1.37563, 0.9597
Dipole moment mu (Debye): 6.5855
Isotropic polarizability alpha (Bohr^3): 76.99
HOMO energy (Hartree): -0.2136
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.1831
Electronic spatial extent r2 (Bohr^2): 1170.0946
Zero-point vibrational energy (Hartree): 0.124966
Internal energy at 0 K (Hartree): -437.958845
Internal energy at 298.15 K (Hartree): -437.950693
Enthalpy at 298.15 K (Hartree): -437.949748
Free energy at 298.15 K (Hartree): -437.991207
Heat capacity at 298.15 K (cal/mol K): 31.42
Atomization energy at 0 K (kcal/mol): -1671.2340520471
Atomization energy at 298.15 K (kcal/mol): -1680.339207637
Atomization enthalpy at 298.15 K (kcal/mol): -1689.228500131
Atomization free energy at 298.15 K (kcal/mol): -1561.778912195