Molecule SMILES: C1C2(COC2)OC(=N1)N
Rotational constants A, B, C (GHz): 4.05996, 1.15623, 1.044
Dipole moment mu (Debye): 1.9627
Isotropic polarizability alpha (Bohr^3): 69.01
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0519
HOMO-LUMO gap (Hartree): 0.2809
Electronic spatial extent r2 (Bohr^2): 1156.2198
Zero-point vibrational energy (Hartree): 0.137302
Internal energy at 0 K (Hartree): -455.144387
Internal energy at 298.15 K (Hartree): -455.136417
Enthalpy at 298.15 K (Hartree): -455.135473
Free energy at 298.15 K (Hartree): -455.177641
Heat capacity at 298.15 K (cal/mol K): 29.79
Atomization energy at 0 K (kcal/mol): -1638.716535667
Atomization energy at 298.15 K (kcal/mol): -1648.82382313
Atomization enthalpy at 298.15 K (kcal/mol): -1658.306739138
Atomization free energy at 298.15 K (kcal/mol): -1522.827546038