Molecule SMILES: CC1COC(=N)C(=N)N1
Rotational constants A, B, C (GHz): 2.92295, 1.40587, 0.98138
Dipole moment mu (Debye): 4.7054
Isotropic polarizability alpha (Bohr^3): 76.71
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): -0.0299
HOMO-LUMO gap (Hartree): 0.1996
Electronic spatial extent r2 (Bohr^2): 1189.9814
Zero-point vibrational energy (Hartree): 0.149797
Internal energy at 0 K (Hartree): -435.292251
Internal energy at 298.15 K (Hartree): -435.283882
Enthalpy at 298.15 K (Hartree): -435.282938
Free energy at 298.15 K (Hartree): -435.325377
Heat capacity at 298.15 K (cal/mol K): 31.759
Atomization energy at 0 K (kcal/mol): -1719.2315879481
Atomization energy at 298.15 K (kcal/mol): -1729.977052064
Atomization enthalpy at 298.15 K (kcal/mol): -1740.052964077
Atomization free energy at 298.15 K (kcal/mol): -1596.524713034