Molecule SMILES: O=C1CCC2CN=CN12
Rotational constants A, B, C (GHz): 2.93321, 1.71588, 1.15563
Dipole moment mu (Debye): 3.6709
Isotropic polarizability alpha (Bohr^3): 73.97
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0149
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 1027.0092
Zero-point vibrational energy (Hartree): 0.139604
Internal energy at 0 K (Hartree): -418.066488
Internal energy at 298.15 K (Hartree): -418.059423
Enthalpy at 298.15 K (Hartree): -418.058478
Free energy at 298.15 K (Hartree): -418.098268
Heat capacity at 298.15 K (cal/mol K): 27.149
Atomization energy at 0 K (kcal/mol): -1726.5100648391
Atomization energy at 298.15 K (kcal/mol): -1737.1858754561
Atomization enthalpy at 298.15 K (kcal/mol): -1746.668163955
Atomization free energy at 298.15 K (kcal/mol): -1609.9521506161