Molecule SMILES: Cc1c(=O)cc(on1)N
Rotational constants A, B, C (GHz): 3.22829, 1.39278, 0.97936
Dipole moment mu (Debye): 4.068
Isotropic polarizability alpha (Bohr^3): 73.53
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): -0.0447
HOMO-LUMO gap (Hartree): 0.1888
Electronic spatial extent r2 (Bohr^2): 1142.6088
Zero-point vibrational energy (Hartree): 0.111924
Internal energy at 0 K (Hartree): -453.958836
Internal energy at 298.15 K (Hartree): -453.950552
Enthalpy at 298.15 K (Hartree): -453.949608
Free energy at 298.15 K (Hartree): -453.991505
Heat capacity at 298.15 K (cal/mol K): 31.104
Atomization energy at 0 K (kcal/mol): -1522.624233122
Atomization energy at 298.15 K (kcal/mol): -1530.757377271
Atomization enthalpy at 298.15 K (kcal/mol): -1539.054301269
Atomization free energy at 298.15 K (kcal/mol): -1419.7391125