Molecule SMILES: C1C(=NO)CNCC1=O
Rotational constants A, B, C (GHz): 3.06323, 1.17146, 0.92202
Dipole moment mu (Debye): 2.0377
Isotropic polarizability alpha (Bohr^3): 73.38
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.1945
Electronic spatial extent r2 (Bohr^2): 1234.2094
Zero-point vibrational energy (Hartree): 0.136641
Internal energy at 0 K (Hartree): -455.118545
Internal energy at 298.15 K (Hartree): -455.110206
Enthalpy at 298.15 K (Hartree): -455.109262
Free energy at 298.15 K (Hartree): -455.151929
Heat capacity at 298.15 K (cal/mol K): 31.343
Atomization energy at 0 K (kcal/mol): -1622.500448089
Atomization energy at 298.15 K (kcal/mol): -1632.3761847311
Atomization enthalpy at 298.15 K (kcal/mol): -1641.859100739
Atomization free energy at 298.15 K (kcal/mol): -1506.69303463