Molecule SMILES: O=C1CC2CN2CC1=O
Rotational constants A, B, C (GHz): 2.58966, 1.71923, 1.21184
Dipole moment mu (Debye): 3.5206
Isotropic polarizability alpha (Bohr^3): 68.55
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): -0.0921
HOMO-LUMO gap (Hartree): 0.1424
Electronic spatial extent r2 (Bohr^2): 1008.1794
Zero-point vibrational energy (Hartree): 0.124383
Internal energy at 0 K (Hartree): -437.882358
Internal energy at 298.15 K (Hartree): -437.874748
Enthalpy at 298.15 K (Hartree): -437.873804
Free energy at 298.15 K (Hartree): -437.915024
Heat capacity at 298.15 K (cal/mol K): 28.735
Atomization energy at 0 K (kcal/mol): -1623.2377711641
Atomization energy at 298.15 K (kcal/mol): -1632.6830366321
Atomization enthalpy at 298.15 K (kcal/mol): -1641.572956635
Atomization free energy at 298.15 K (kcal/mol): -1513.9733940481