Molecule SMILES: C1CNCC(=O)CC1=O
Rotational constants A, B, C (GHz): 2.03668, 1.76169, 1.06324
Dipole moment mu (Debye): 4.919
Isotropic polarizability alpha (Bohr^3): 73.17
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0395
HOMO-LUMO gap (Hartree): 0.196
Electronic spatial extent r2 (Bohr^2): 1126.9371
Zero-point vibrational energy (Hartree): 0.148696
Internal energy at 0 K (Hartree): -439.118492
Internal energy at 298.15 K (Hartree): -439.110268
Enthalpy at 298.15 K (Hartree): -439.109324
Free energy at 298.15 K (Hartree): -439.151998
Heat capacity at 298.15 K (cal/mol K): 30.981
Atomization energy at 0 K (kcal/mol): -1771.071361456
Atomization energy at 298.15 K (kcal/mol): -1781.908441886
Atomization enthalpy at 298.15 K (kcal/mol): -1791.984353899
Atomization free energy at 298.15 K (kcal/mol): -1648.963130128