Molecule SMILES: C1CN2CCOCC2=N1
Rotational constants A, B, C (GHz): 3.38586, 1.50201, 1.09881
Dipole moment mu (Debye): 2.872
Isotropic polarizability alpha (Bohr^3): 77.3
HOMO energy (Hartree): -0.2121
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.237
Electronic spatial extent r2 (Bohr^2): 1099.5987
Zero-point vibrational energy (Hartree): 0.163374
Internal energy at 0 K (Hartree): -419.22315
Internal energy at 298.15 K (Hartree): -419.215814
Enthalpy at 298.15 K (Hartree): -419.21487
Free energy at 298.15 K (Hartree): -419.254934
Heat capacity at 298.15 K (cal/mol K): 28.596
Atomization energy at 0 K (kcal/mol): -1824.474259883
Atomization energy at 298.15 K (kcal/mol): -1836.7571210491
Atomization enthalpy at 298.15 K (kcal/mol): -1847.426029067
Atomization free energy at 298.15 K (kcal/mol): -1694.547893924