Molecule SMILES: c1c2c(ncn1)ocn2
Rotational constants A, B, C (GHz): 4.19997, 1.78003, 1.25018
Dipole moment mu (Debye): 1.5374
Isotropic polarizability alpha (Bohr^3): 66.57
HOMO energy (Hartree): -0.2673
LUMO energy (Hartree): -0.0609
HOMO-LUMO gap (Hartree): 0.2065
Electronic spatial extent r2 (Bohr^2): 882.0292
Zero-point vibrational energy (Hartree): 0.082525
Internal energy at 0 K (Hartree): -431.742231
Internal energy at 298.15 K (Hartree): -431.736775
Enthalpy at 298.15 K (Hartree): -431.735831
Free energy at 298.15 K (Hartree): -431.772094
Heat capacity at 298.15 K (cal/mol K): 21.319
Atomization energy at 0 K (kcal/mol): -1375.11694751
Atomization energy at 298.15 K (kcal/mol): -1382.3590288791
Atomization enthalpy at 298.15 K (kcal/mol): -1388.876964862
Atomization free energy at 298.15 K (kcal/mol): -1290.475396045