Molecule SMILES: CNc1ccoc(=O)c1
Rotational constants A, B, C (GHz): 3.06649, 1.26078, 0.89849
Dipole moment mu (Debye): 6.8022
Isotropic polarizability alpha (Bohr^3): 77.37
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.1862
Electronic spatial extent r2 (Bohr^2): 1238.8047
Zero-point vibrational energy (Hartree): 0.124759
Internal energy at 0 K (Hartree): -437.94934
Internal energy at 298.15 K (Hartree): -437.940777
Enthalpy at 298.15 K (Hartree): -437.939833
Free energy at 298.15 K (Hartree): -437.984044
Heat capacity at 298.15 K (cal/mol K): 30.776
Atomization energy at 0 K (kcal/mol): -1665.2695790021
Atomization energy at 298.15 K (kcal/mol): -1674.1168283931
Atomization enthalpy at 298.15 K (kcal/mol): -1683.0067483961
Atomization free energy at 298.15 K (kcal/mol): -1557.284065228