Molecule SMILES: CC(=O)c1cc(on1)N
Rotational constants A, B, C (GHz): 4.50008, 1.03897, 0.84907
Dipole moment mu (Debye): 3.4287
Isotropic polarizability alpha (Bohr^3): 70.65
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): -0.0511
HOMO-LUMO gap (Hartree): 0.1776
Electronic spatial extent r2 (Bohr^2): 1291.5367
Zero-point vibrational energy (Hartree): 0.111766
Internal energy at 0 K (Hartree): -453.965134
Internal energy at 298.15 K (Hartree): -453.956544
Enthalpy at 298.15 K (Hartree): -453.9556
Free energy at 298.15 K (Hartree): -453.998877
Heat capacity at 298.15 K (cal/mol K): 30.94
Atomization energy at 0 K (kcal/mol): -1526.576284804
Atomization energy at 298.15 K (kcal/mol): -1534.517411199
Atomization enthalpy at 298.15 K (kcal/mol): -1542.814335197
Atomization free energy at 298.15 K (kcal/mol): -1424.3651088481