Molecule SMILES: NC(=O)C1CC2CN1C2
Rotational constants A, B, C (GHz): 3.37123, 1.37988, 1.18374
Dipole moment mu (Debye): 2.965
Isotropic polarizability alpha (Bohr^3): 74.76
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.27
Electronic spatial extent r2 (Bohr^2): 1079.2653
Zero-point vibrational energy (Hartree): 0.162511
Internal energy at 0 K (Hartree): -419.209106
Internal energy at 298.15 K (Hartree): -419.201478
Enthalpy at 298.15 K (Hartree): -419.200534
Free energy at 298.15 K (Hartree): -419.24145
Heat capacity at 298.15 K (cal/mol K): 30.405
Atomization energy at 0 K (kcal/mol): -1815.6615234871
Atomization energy at 298.15 K (kcal/mol): -1827.761152025
Atomization enthalpy at 298.15 K (kcal/mol): -1838.430060043
Atomization free energy at 298.15 K (kcal/mol): -1686.086562568