Molecule SMILES: CC(=O)NC1CC1
Rotational constants A, B, C (GHz): 6.49401, 1.59682, 1.38628
Dipole moment mu (Debye): 3.4271
Isotropic polarizability alpha (Bohr^3): 61.82
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 894.1601
Zero-point vibrational energy (Hartree): 0.135915
Internal energy at 0 K (Hartree): -325.797299
Internal energy at 298.15 K (Hartree): -325.789334
Enthalpy at 298.15 K (Hartree): -325.78839
Free energy at 298.15 K (Hartree): -325.830694
Heat capacity at 298.15 K (cal/mol K): 27.6
Atomization energy at 0 K (kcal/mol): -1513.891817878
Atomization energy at 298.15 K (kcal/mol): -1523.113690142
Atomization enthalpy at 298.15 K (kcal/mol): -1532.004865163
Atomization free energy at 298.15 K (kcal/mol): -1410.224193533