Molecule SMILES: NC(=O)C12CN3C1CC23
Rotational constants A, B, C (GHz): 3.17062, 1.57235, 1.20053
Dipole moment mu (Debye): 3.1127
Isotropic polarizability alpha (Bohr^3): 72.77
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2375
Electronic spatial extent r2 (Bohr^2): 1023.1778
Zero-point vibrational energy (Hartree): 0.136555
Internal energy at 0 K (Hartree): -417.93848
Internal energy at 298.15 K (Hartree): -417.930577
Enthalpy at 298.15 K (Hartree): -417.929633
Free energy at 298.15 K (Hartree): -417.97158
Heat capacity at 298.15 K (cal/mol K): 29.895
Atomization energy at 0 K (kcal/mol): -1646.1838927671
Atomization energy at 298.15 K (kcal/mol): -1656.333850842
Atomization enthalpy at 298.15 K (kcal/mol): -1665.81676685
Atomization free energy at 298.15 K (kcal/mol): -1530.454290424