Molecule SMILES: CNc1cc(=O)cc[nH]1
Rotational constants A, B, C (GHz): 3.70485, 1.13215, 0.87982
Dipole moment mu (Debye): 7.7245
Isotropic polarizability alpha (Bohr^3): 81.04
HOMO energy (Hartree): -0.2007
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.2017
Electronic spatial extent r2 (Bohr^2): 1282.8362
Zero-point vibrational energy (Hartree): 0.137979
Internal energy at 0 K (Hartree): -418.06047
Internal energy at 298.15 K (Hartree): -418.052019
Enthalpy at 298.15 K (Hartree): -418.051074
Free energy at 298.15 K (Hartree): -418.093839
Heat capacity at 298.15 K (cal/mol K): 31.528
Atomization energy at 0 K (kcal/mol): -1722.733715677
Atomization energy at 298.15 K (kcal/mol): -1732.53979882
Atomization enthalpy at 298.15 K (kcal/mol): -1742.022087319
Atomization free energy at 298.15 K (kcal/mol): -1607.172913255