Molecule SMILES: CC1COC(=O)C(=N)N1
Rotational constants A, B, C (GHz): 2.51034, 1.59252, 1.17548
Dipole moment mu (Debye): 5.1216
Isotropic polarizability alpha (Bohr^3): 70.78
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0448
HOMO-LUMO gap (Hartree): 0.196
Electronic spatial extent r2 (Bohr^2): 1071.9242
Zero-point vibrational energy (Hartree): 0.137745
Internal energy at 0 K (Hartree): -455.190999
Internal energy at 298.15 K (Hartree): -455.182831
Enthalpy at 298.15 K (Hartree): -455.181886
Free energy at 298.15 K (Hartree): -455.223942
Heat capacity at 298.15 K (cal/mol K): 30.75
Atomization energy at 0 K (kcal/mol): -1667.9659851751
Atomization energy at 298.15 K (kcal/mol): -1677.949025856
Atomization enthalpy at 298.15 K (kcal/mol): -1687.431314355
Atomization free energy at 298.15 K (kcal/mol): -1551.881840247