Molecule SMILES: N=CN1CC2(CN2)C1=O
Rotational constants A, B, C (GHz): 3.90164, 1.13979, 0.94832
Dipole moment mu (Debye): 6.361
Isotropic polarizability alpha (Bohr^3): 75.93
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1215.5505
Zero-point vibrational energy (Hartree): 0.124756
Internal energy at 0 K (Hartree): -434.047311
Internal energy at 298.15 K (Hartree): -434.039029
Enthalpy at 298.15 K (Hartree): -434.038084
Free energy at 298.15 K (Hartree): -434.080708
Heat capacity at 298.15 K (cal/mol K): 29.777
Atomization energy at 0 K (kcal/mol): -1565.872153402
Atomization energy at 298.15 K (kcal/mol): -1574.8951053131
Atomization enthalpy at 298.15 K (kcal/mol): -1583.784397807
Atomization free energy at 298.15 K (kcal/mol): -1456.706295199