Molecule SMILES: CC12CN1C(=O)C21CN1
Rotational constants A, B, C (GHz): 2.1505, 1.95113, 1.28395
Dipole moment mu (Debye): 5.3039
Isotropic polarizability alpha (Bohr^3): 73.36
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1018.6128
Zero-point vibrational energy (Hartree): 0.13531
Internal energy at 0 K (Hartree): -417.958134
Internal energy at 298.15 K (Hartree): -417.949941
Enthalpy at 298.15 K (Hartree): -417.948997
Free energy at 298.15 K (Hartree): -417.990719
Heat capacity at 298.15 K (cal/mol K): 30.952
Atomization energy at 0 K (kcal/mol): -1658.516954653
Atomization energy at 298.15 K (kcal/mol): -1668.4849351181
Atomization enthalpy at 298.15 K (kcal/mol): -1677.967851126
Atomization free energy at 298.15 K (kcal/mol): -1542.464185175