Molecule SMILES: CN(C=O)C1CN2CC12
Rotational constants A, B, C (GHz): 4.18571, 0.99058, 0.91835
Dipole moment mu (Debye): 2.3532
Isotropic polarizability alpha (Bohr^3): 77.05
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2673
Electronic spatial extent r2 (Bohr^2): 1296.9936
Zero-point vibrational energy (Hartree): 0.160085
Internal energy at 0 K (Hartree): -419.175133
Internal energy at 298.15 K (Hartree): -419.166633
Enthalpy at 298.15 K (Hartree): -419.165689
Free energy at 298.15 K (Hartree): -419.208667
Heat capacity at 298.15 K (cal/mol K): 31.614
Atomization energy at 0 K (kcal/mol): -1794.3431602301
Atomization energy at 298.15 K (kcal/mol): -1805.89560092
Atomization enthalpy at 298.15 K (kcal/mol): -1816.564508938
Atomization free energy at 298.15 K (kcal/mol): -1665.514935021