Molecule SMILES: NC(=N)C1OC2CC2O1
Rotational constants A, B, C (GHz): 3.04195, 1.46814, 1.30685
Dipole moment mu (Debye): 3.0592
Isotropic polarizability alpha (Bohr^3): 67.52
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0275
HOMO-LUMO gap (Hartree): 0.2646
Electronic spatial extent r2 (Bohr^2): 1015.4629
Zero-point vibrational energy (Hartree): 0.137209
Internal energy at 0 K (Hartree): -455.122798
Internal energy at 298.15 K (Hartree): -455.115018
Enthalpy at 298.15 K (Hartree): -455.114074
Free energy at 298.15 K (Hartree): -455.155373
Heat capacity at 298.15 K (cal/mol K): 30.318
Atomization energy at 0 K (kcal/mol): -1625.169243866
Atomization energy at 298.15 K (kcal/mol): -1635.395758039
Atomization enthalpy at 298.15 K (kcal/mol): -1644.878674047
Atomization free energy at 298.15 K (kcal/mol): -1508.854175626