Molecule SMILES: CC1COC(=O)C(N)=N1
Rotational constants A, B, C (GHz): 2.92863, 1.41826, 0.99867
Dipole moment mu (Debye): 2.1492
Isotropic polarizability alpha (Bohr^3): 72.28
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0444
HOMO-LUMO gap (Hartree): 0.1977
Electronic spatial extent r2 (Bohr^2): 1163.7556
Zero-point vibrational energy (Hartree): 0.137113
Internal energy at 0 K (Hartree): -455.199349
Internal energy at 298.15 K (Hartree): -455.191006
Enthalpy at 298.15 K (Hartree): -455.190062
Free energy at 298.15 K (Hartree): -455.232103
Heat capacity at 298.15 K (cal/mol K): 31.754
Atomization energy at 0 K (kcal/mol): -1673.2056853251
Atomization energy at 298.15 K (kcal/mol): -1683.0789119311
Atomization enthalpy at 298.15 K (kcal/mol): -1692.5618279391
Atomization free energy at 298.15 K (kcal/mol): -1557.002941196