Molecule SMILES: c1c(c[nH]c1C=O)N
Rotational constants A, B, C (GHz): 7.12441, 1.26208, 1.07357
Dipole moment mu (Debye): 3.7217
Isotropic polarizability alpha (Bohr^3): 71.84
HOMO energy (Hartree): -0.1972
LUMO energy (Hartree): -0.0403
HOMO-LUMO gap (Hartree): 0.1569
Electronic spatial extent r2 (Bohr^2): 1027.7607
Zero-point vibrational energy (Hartree): 0.108962
Internal energy at 0 K (Hartree): -378.771882
Internal energy at 298.15 K (Hartree): -378.764602
Enthalpy at 298.15 K (Hartree): -378.763658
Free energy at 298.15 K (Hartree): -378.803302
Heat capacity at 298.15 K (cal/mol K): 26.993
Atomization energy at 0 K (kcal/mol): -1445.832819247
Atomization energy at 298.15 K (kcal/mol): -1453.707429688
Atomization enthalpy at 298.15 K (kcal/mol): -1461.41198519
Atomization free energy at 298.15 K (kcal/mol): -1351.547081961