Molecule SMILES: CNC12CN(C1)CC2=O
Rotational constants A, B, C (GHz): 2.65939, 1.64084, 1.25153
Dipole moment mu (Debye): 2.4077
Isotropic polarizability alpha (Bohr^3): 75.27
HOMO energy (Hartree): -0.2082
LUMO energy (Hartree): -0.0128
HOMO-LUMO gap (Hartree): 0.1954
Electronic spatial extent r2 (Bohr^2): 1054.8954
Zero-point vibrational energy (Hartree): 0.160837
Internal energy at 0 K (Hartree): -419.17319
Internal energy at 298.15 K (Hartree): -419.165171
Enthalpy at 298.15 K (Hartree): -419.164227
Free energy at 298.15 K (Hartree): -419.205607
Heat capacity at 298.15 K (cal/mol K): 31.299
Atomization energy at 0 K (kcal/mol): -1793.123910243
Atomization energy at 298.15 K (kcal/mol): -1804.978182762
Atomization enthalpy at 298.15 K (kcal/mol): -1815.64709078
Atomization free energy at 298.15 K (kcal/mol): -1663.594757481