Molecule SMILES: CC1(O)C(=O)CNC1=O
Rotational constants A, B, C (GHz): 2.25774, 1.76599, 1.27656
Dipole moment mu (Debye): 3.4983
Isotropic polarizability alpha (Bohr^3): 65.29
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): -0.042
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 1007.4625
Zero-point vibrational energy (Hartree): 0.123075
Internal energy at 0 K (Hartree): -475.078662
Internal energy at 298.15 K (Hartree): -475.069922
Enthalpy at 298.15 K (Hartree): -475.068978
Free energy at 298.15 K (Hartree): -475.112102
Heat capacity at 298.15 K (cal/mol K): 32.189
Atomization energy at 0 K (kcal/mol): -1609.7444451371
Atomization energy at 298.15 K (kcal/mol): -1618.479997926
Atomization enthalpy at 298.15 K (kcal/mol): -1627.369917929
Atomization free energy at 298.15 K (kcal/mol): -1500.709736315