Molecule SMILES: COC(C)C1=CN=NN1
Rotational constants A, B, C (GHz): 3.82312, 1.03311, 0.86405
Dipole moment mu (Debye): 5.7422
Isotropic polarizability alpha (Bohr^3): 74.36
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0025
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 1336.5576
Zero-point vibrational energy (Hartree): 0.147596
Internal energy at 0 K (Hartree): -435.25358
Internal energy at 298.15 K (Hartree): -435.244517
Enthalpy at 298.15 K (Hartree): -435.243573
Free energy at 298.15 K (Hartree): -435.288679
Heat capacity at 298.15 K (cal/mol K): 31.967
Atomization energy at 0 K (kcal/mol): -1694.9651874091
Atomization energy at 298.15 K (kcal/mol): -1705.2751602791
Atomization enthalpy at 298.15 K (kcal/mol): -1715.351072292
Atomization free energy at 298.15 K (kcal/mol): -1573.4963877521