Molecule SMILES: NC(=O)C1N=CN2CC12
Rotational constants A, B, C (GHz): 3.24005, 1.47278, 1.17317
Dipole moment mu (Debye): 2.161
Isotropic polarizability alpha (Bohr^3): 68.79
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0136
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 1029.4786
Zero-point vibrational energy (Hartree): 0.126166
Internal energy at 0 K (Hartree): -434.07983
Internal energy at 298.15 K (Hartree): -434.072105
Enthalpy at 298.15 K (Hartree): -434.07116
Free energy at 298.15 K (Hartree): -434.112857
Heat capacity at 298.15 K (cal/mol K): 29.052
Atomization energy at 0 K (kcal/mol): -1586.278118573
Atomization energy at 298.15 K (kcal/mol): -1595.650592997
Atomization enthalpy at 298.15 K (kcal/mol): -1604.539885491
Atomization free energy at 298.15 K (kcal/mol): -1476.88008204