Molecule SMILES: CN1CC2OC=NCC12
Rotational constants A, B, C (GHz): 2.95096, 1.56042, 1.20487
Dipole moment mu (Debye): 2.6969
Isotropic polarizability alpha (Bohr^3): 76.52
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): 0.033
HOMO-LUMO gap (Hartree): 0.2528
Electronic spatial extent r2 (Bohr^2): 1070.7697
Zero-point vibrational energy (Hartree): 0.161183
Internal energy at 0 K (Hartree): -419.191575
Internal energy at 298.15 K (Hartree): -419.183744
Enthalpy at 298.15 K (Hartree): -419.1828
Free energy at 298.15 K (Hartree): -419.224035
Heat capacity at 298.15 K (cal/mol K): 29.868
Atomization energy at 0 K (kcal/mol): -1804.660663208
Atomization energy at 298.15 K (kcal/mol): -1816.632907419
Atomization enthalpy at 298.15 K (kcal/mol): -1827.301815437
Atomization free energy at 298.15 K (kcal/mol): -1675.158493333