Molecule SMILES: COC(C1CN1)C1CN1
Rotational constants A, B, C (GHz): 2.32032, 1.27477, 0.91389
Dipole moment mu (Debye): 3.5109
Isotropic polarizability alpha (Bohr^3): 79.1
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.3101
Electronic spatial extent r2 (Bohr^2): 1328.8861
Zero-point vibrational energy (Hartree): 0.182698
Internal energy at 0 K (Hartree): -420.331441
Internal energy at 298.15 K (Hartree): -420.321898
Enthalpy at 298.15 K (Hartree): -420.320953
Free energy at 298.15 K (Hartree): -420.366441
Heat capacity at 298.15 K (cal/mol K): 34.57
Atomization energy at 0 K (kcal/mol): -1892.085217088
Atomization energy at 298.15 K (kcal/mol): -1904.760271379
Atomization enthalpy at 298.15 K (kcal/mol): -1916.614543898
Atomization free energy at 298.15 K (kcal/mol): -1750.8059583011