Molecule SMILES: c1conc1CC(=O)N
Rotational constants A, B, C (GHz): 4.27156, 1.00698, 0.89245
Dipole moment mu (Debye): 2.944
Isotropic polarizability alpha (Bohr^3): 67.35
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 1251.2879
Zero-point vibrational energy (Hartree): 0.113406
Internal energy at 0 K (Hartree): -453.976456
Internal energy at 298.15 K (Hartree): -453.968371
Enthalpy at 298.15 K (Hartree): -453.967427
Free energy at 298.15 K (Hartree): -454.010814
Heat capacity at 298.15 K (cal/mol K): 29.157
Atomization energy at 0 K (kcal/mol): -1533.680941702
Atomization energy at 298.15 K (kcal/mol): -1541.938960142
Atomization enthalpy at 298.15 K (kcal/mol): -1550.23588414
Atomization free energy at 298.15 K (kcal/mol): -1431.855683781