Molecule SMILES: O=CC(=O)NCC1CN1
Rotational constants A, B, C (GHz): 3.59114, 0.78946, 0.66978
Dipole moment mu (Debye): 1.9793
Isotropic polarizability alpha (Bohr^3): 72.02
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.0793
HOMO-LUMO gap (Hartree): 0.1739
Electronic spatial extent r2 (Bohr^2): 1614.0912
Zero-point vibrational energy (Hartree): 0.1355
Internal energy at 0 K (Hartree): -455.14709
Internal energy at 298.15 K (Hartree): -455.137919
Enthalpy at 298.15 K (Hartree): -455.136975
Free energy at 298.15 K (Hartree): -455.182962
Heat capacity at 298.15 K (cal/mol K): 31.843
Atomization energy at 0 K (kcal/mol): -1640.412692494
Atomization energy at 298.15 K (kcal/mol): -1649.766341648
Atomization enthalpy at 298.15 K (kcal/mol): -1659.249257656
Atomization free energy at 298.15 K (kcal/mol): -1526.166521427