Molecule SMILES: COC1=NN(C)C(=N)N1
Rotational constants A, B, C (GHz): 3.59415, 1.18051, 0.89874
Dipole moment mu (Debye): 3.2901
Isotropic polarizability alpha (Bohr^3): 73.54
HOMO energy (Hartree): -0.1808
LUMO energy (Hartree): 0.0524
HOMO-LUMO gap (Hartree): 0.2331
Electronic spatial extent r2 (Bohr^2): 1271.5842
Zero-point vibrational energy (Hartree): 0.135863
Internal energy at 0 K (Hartree): -451.331531
Internal energy at 298.15 K (Hartree): -451.321989
Enthalpy at 298.15 K (Hartree): -451.321045
Free energy at 298.15 K (Hartree): -451.366919
Heat capacity at 298.15 K (cal/mol K): 32.97
Atomization energy at 0 K (kcal/mol): -1595.275970124
Atomization energy at 298.15 K (kcal/mol): -1604.39618593
Atomization enthalpy at 298.15 K (kcal/mol): -1613.8791019381
Atomization free energy at 298.15 K (kcal/mol): -1480.365894535