Molecule SMILES: NC(=O)CC12CN(C1)C2
Rotational constants A, B, C (GHz): 4.0972, 1.03237, 0.94727
Dipole moment mu (Debye): 5.0541
Isotropic polarizability alpha (Bohr^3): 75.97
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.2478
Electronic spatial extent r2 (Bohr^2): 1275.3577
Zero-point vibrational energy (Hartree): 0.15955
Internal energy at 0 K (Hartree): -419.162742
Internal energy at 298.15 K (Hartree): -419.153797
Enthalpy at 298.15 K (Hartree): -419.152852
Free energy at 298.15 K (Hartree): -419.199501
Heat capacity at 298.15 K (cal/mol K): 32.515
Atomization energy at 0 K (kcal/mol): -1786.567696211
Atomization energy at 298.15 K (kcal/mol): -1797.840895396
Atomization enthalpy at 298.15 K (kcal/mol): -1808.509175905
Atomization free energy at 298.15 K (kcal/mol): -1659.763187527