Molecule SMILES: CC1(CCNC=O)CO1
Rotational constants A, B, C (GHz): 3.74986, 0.76777, 0.70082
Dipole moment mu (Debye): 2.5409
Isotropic polarizability alpha (Bohr^3): 76.51
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.2806
Electronic spatial extent r2 (Bohr^2): 1625.4586
Zero-point vibrational energy (Hartree): 0.169276
Internal energy at 0 K (Hartree): -440.295238
Internal energy at 298.15 K (Hartree): -440.285142
Enthalpy at 298.15 K (Hartree): -440.284197
Free energy at 298.15 K (Hartree): -440.332199
Heat capacity at 298.15 K (cal/mol K): 35.542
Atomization energy at 0 K (kcal/mol): -1881.638447256
Atomization energy at 298.15 K (kcal/mol): -1893.0779363261
Atomization enthalpy at 298.15 K (kcal/mol): -1904.3392128401
Atomization free energy at 298.15 K (kcal/mol): -1748.327297751