Molecule SMILES: CC(=O)c1cnc(o1)N
Rotational constants A, B, C (GHz): 3.9891, 1.12895, 0.88524
Dipole moment mu (Debye): 4.8777
Isotropic polarizability alpha (Bohr^3): 73.83
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): -0.0439
HOMO-LUMO gap (Hartree): 0.1794
Electronic spatial extent r2 (Bohr^2): 1240.7841
Zero-point vibrational energy (Hartree): 0.112576
Internal energy at 0 K (Hartree): -454.0086
Internal energy at 298.15 K (Hartree): -454.000166
Enthalpy at 298.15 K (Hartree): -453.999222
Free energy at 298.15 K (Hartree): -454.042018
Heat capacity at 298.15 K (cal/mol K): 30.486
Atomization energy at 0 K (kcal/mol): -1553.8515909981
Atomization energy at 298.15 K (kcal/mol): -1561.8906087971
Atomization enthalpy at 298.15 K (kcal/mol): -1570.187532795
Atomization free energy at 298.15 K (kcal/mol): -1451.4364746171