Molecule SMILES: C1NC2=NCCOC12
Rotational constants A, B, C (GHz): 3.87989, 2.21882, 1.55428
Dipole moment mu (Debye): 1.2916
Isotropic polarizability alpha (Bohr^3): 66.1
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2523
Electronic spatial extent r2 (Bohr^2): 808.7039
Zero-point vibrational energy (Hartree): 0.133565
Internal energy at 0 K (Hartree): -379.898944
Internal energy at 298.15 K (Hartree): -379.892478
Enthalpy at 298.15 K (Hartree): -379.891534
Free energy at 298.15 K (Hartree): -379.929519
Heat capacity at 298.15 K (cal/mol K): 25.105
Atomization energy at 0 K (kcal/mol): -1525.222747891
Atomization energy at 298.15 K (kcal/mol): -1535.385256146
Atomization enthalpy at 298.15 K (kcal/mol): -1544.275803658
Atomization free energy at 298.15 K (kcal/mol): -1417.035803728