Molecule SMILES: CCC(C)(O)C(=O)NC
Rotational constants A, B, C (GHz): 2.91097, 0.99706, 0.92716
Dipole moment mu (Debye): 2.5938
Isotropic polarizability alpha (Bohr^3): 79.79
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0365
HOMO-LUMO gap (Hartree): 0.2684
Electronic spatial extent r2 (Bohr^2): 1425.3375
Zero-point vibrational energy (Hartree): 0.191488
Internal energy at 0 K (Hartree): -441.529736
Internal energy at 298.15 K (Hartree): -441.51847
Enthalpy at 298.15 K (Hartree): -441.517526
Free energy at 298.15 K (Hartree): -441.566166
Heat capacity at 298.15 K (cal/mol K): 40.452
Atomization energy at 0 K (kcal/mol): -2028.4454328241
Atomization energy at 298.15 K (kcal/mol): -2040.927841852
Atomization enthalpy at 298.15 K (kcal/mol): -2053.375737885
Atomization free energy at 298.15 K (kcal/mol): -1881.430114268