Molecule SMILES: OC1(C#N)C2CC1N2
Rotational constants A, B, C (GHz): 3.78978, 2.06147, 1.57497
Dipole moment mu (Debye): 2.7288
Isotropic polarizability alpha (Bohr^3): 62.45
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.2674
Electronic spatial extent r2 (Bohr^2): 791.7041
Zero-point vibrational energy (Hartree): 0.107927
Internal energy at 0 K (Hartree): -378.652497
Internal energy at 298.15 K (Hartree): -378.645751
Enthalpy at 298.15 K (Hartree): -378.644807
Free energy at 298.15 K (Hartree): -378.683159
Heat capacity at 298.15 K (cal/mol K): 25.939
Atomization energy at 0 K (kcal/mol): -1370.917657282
Atomization energy at 298.15 K (kcal/mol): -1379.127357529
Atomization enthalpy at 298.15 K (kcal/mol): -1386.831913031
Atomization free energy at 298.15 K (kcal/mol): -1276.156268174