Molecule SMILES: C1COC(=O)N1C(=N)N
Rotational constants A, B, C (GHz): 2.80494, 1.57879, 1.02985
Dipole moment mu (Debye): 1.687
Isotropic polarizability alpha (Bohr^3): 67.27
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2521
Electronic spatial extent r2 (Bohr^2): 1097.6571
Zero-point vibrational energy (Hartree): 0.126932
Internal energy at 0 K (Hartree): -471.271749
Internal energy at 298.15 K (Hartree): -471.263717
Enthalpy at 298.15 K (Hartree): -471.262773
Free energy at 298.15 K (Hartree): -471.304679
Heat capacity at 298.15 K (cal/mol K): 29.753
Atomization energy at 0 K (kcal/mol): -1570.033165581
Atomization energy at 298.15 K (kcal/mol): -1579.212367233
Atomization enthalpy at 298.15 K (kcal/mol): -1588.102287236
Atomization free energy at 298.15 K (kcal/mol): -1460.318237003