Molecule SMILES: NC(=O)CC1C2CN1C2
Rotational constants A, B, C (GHz): 4.19729, 1.0088, 0.93634
Dipole moment mu (Debye): 4.2643
Isotropic polarizability alpha (Bohr^3): 76.88
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0409
HOMO-LUMO gap (Hartree): 0.2751
Electronic spatial extent r2 (Bohr^2): 1281.9061
Zero-point vibrational energy (Hartree): 0.161391
Internal energy at 0 K (Hartree): -419.160963
Internal energy at 298.15 K (Hartree): -419.152974
Enthalpy at 298.15 K (Hartree): -419.15203
Free energy at 298.15 K (Hartree): -419.194194
Heat capacity at 298.15 K (cal/mol K): 31.059
Atomization energy at 0 K (kcal/mol): -1785.4513577
Atomization energy at 298.15 K (kcal/mol): -1797.324455489
Atomization enthalpy at 298.15 K (kcal/mol): -1807.993363507
Atomization free energy at 298.15 K (kcal/mol): -1656.432997264