Molecule SMILES: CCN1CC2OC(=N)C12
Rotational constants A, B, C (GHz): 3.40848, 1.13278, 0.95922
Dipole moment mu (Debye): 3.0781
Isotropic polarizability alpha (Bohr^3): 78.21
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2433
Electronic spatial extent r2 (Bohr^2): 1277.4878
Zero-point vibrational energy (Hartree): 0.159372
Internal energy at 0 K (Hartree): -419.169274
Internal energy at 298.15 K (Hartree): -419.160889
Enthalpy at 298.15 K (Hartree): -419.159945
Free energy at 298.15 K (Hartree): -419.202608
Heat capacity at 298.15 K (cal/mol K): 31.529
Atomization energy at 0 K (kcal/mol): -1790.666584999
Atomization energy at 298.15 K (kcal/mol): -1802.291189224
Atomization enthalpy at 298.15 K (kcal/mol): -1812.960097242
Atomization free energy at 298.15 K (kcal/mol): -1661.71285799