Molecule SMILES: COC1=NCCN=CN1
Rotational constants A, B, C (GHz): 3.44886, 1.24189, 0.95697
Dipole moment mu (Debye): 2.2478
Isotropic polarizability alpha (Bohr^3): 76.13
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.2353
Electronic spatial extent r2 (Bohr^2): 1223.9144
Zero-point vibrational energy (Hartree): 0.149877
Internal energy at 0 K (Hartree): -435.284523
Internal energy at 298.15 K (Hartree): -435.276035
Enthalpy at 298.15 K (Hartree): -435.275091
Free energy at 298.15 K (Hartree): -435.317895
Heat capacity at 298.15 K (cal/mol K): 31.13
Atomization energy at 0 K (kcal/mol): -1714.382198396
Atomization energy at 298.15 K (kcal/mol): -1725.052988941
Atomization enthalpy at 298.15 K (kcal/mol): -1735.128900954
Atomization free energy at 298.15 K (kcal/mol): -1591.8296906961