Molecule SMILES: CC(=O)c1nc(co1)N
Rotational constants A, B, C (GHz): 4.21778, 1.09823, 0.87685
Dipole moment mu (Debye): 4.3476
Isotropic polarizability alpha (Bohr^3): 73.69
HOMO energy (Hartree): -0.2186
LUMO energy (Hartree): -0.0606
HOMO-LUMO gap (Hartree): 0.158
Electronic spatial extent r2 (Bohr^2): 1261.3407
Zero-point vibrational energy (Hartree): 0.112155
Internal energy at 0 K (Hartree): -453.993491
Internal energy at 298.15 K (Hartree): -453.984989
Enthalpy at 298.15 K (Hartree): -453.984045
Free energy at 298.15 K (Hartree): -454.027058
Heat capacity at 298.15 K (cal/mol K): 30.678
Atomization energy at 0 K (kcal/mol): -1544.3705575171
Atomization energy at 298.15 K (kcal/mol): -1552.366904704
Atomization enthalpy at 298.15 K (kcal/mol): -1560.663828702
Atomization free energy at 298.15 K (kcal/mol): -1442.0489399771