Molecule SMILES: CN1CC(NC1=O)C=O
Rotational constants A, B, C (GHz): 2.79768, 1.32408, 1.07939
Dipole moment mu (Debye): 4.9777
Isotropic polarizability alpha (Bohr^3): 70
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0427
HOMO-LUMO gap (Hartree): 0.2003
Electronic spatial extent r2 (Bohr^2): 1145.5889
Zero-point vibrational energy (Hartree): 0.136358
Internal energy at 0 K (Hartree): -455.200568
Internal energy at 298.15 K (Hartree): -455.19188
Enthalpy at 298.15 K (Hartree): -455.190936
Free energy at 298.15 K (Hartree): -455.234471
Heat capacity at 298.15 K (cal/mol K): 30.823
Atomization energy at 0 K (kcal/mol): -1673.970618796
Atomization energy at 298.15 K (kcal/mol): -1683.6273547971
Atomization enthalpy at 298.15 K (kcal/mol): -1693.110270805
Atomization free energy at 298.15 K (kcal/mol): -1558.488882508