Molecule SMILES: C1CC(=O)NC1
Rotational constants A, B, C (GHz): 7.16888, 3.44429, 2.46252
Dipole moment mu (Debye): 3.7977
Isotropic polarizability alpha (Bohr^3): 49.83
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0377
HOMO-LUMO gap (Hartree): 0.2747
Electronic spatial extent r2 (Bohr^2): 521.6537
Zero-point vibrational energy (Hartree): 0.110762
Internal energy at 0 K (Hartree): -286.542391
Internal energy at 298.15 K (Hartree): -286.536964
Enthalpy at 298.15 K (Hartree): -286.53602
Free energy at 298.15 K (Hartree): -286.571234
Heat capacity at 298.15 K (cal/mol K): 19.794
Atomization energy at 0 K (kcal/mol): -1258.125424568
Atomization energy at 298.15 K (kcal/mol): -1266.273628933
Atomization enthalpy at 298.15 K (kcal/mol): -1273.386443448
Atomization free energy at 298.15 K (kcal/mol): -1174.099459432