Molecule SMILES: OCC1C2NC2C2NC12
Rotational constants A, B, C (GHz): 2.86928, 1.50913, 1.19624
Dipole moment mu (Debye): 2.9953
Isotropic polarizability alpha (Bohr^3): 73.62
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0593
HOMO-LUMO gap (Hartree): 0.2881
Electronic spatial extent r2 (Bohr^2): 1067.674
Zero-point vibrational energy (Hartree): 0.161809
Internal energy at 0 K (Hartree): -419.143856
Internal energy at 298.15 K (Hartree): -419.136074
Enthalpy at 298.15 K (Hartree): -419.13513
Free energy at 298.15 K (Hartree): -419.17633
Heat capacity at 298.15 K (cal/mol K): 30.732
Atomization energy at 0 K (kcal/mol): -1774.7165612371
Atomization energy at 298.15 K (kcal/mol): -1786.719553389
Atomization enthalpy at 298.15 K (kcal/mol): -1797.388461407
Atomization free energy at 298.15 K (kcal/mol): -1645.2231764881