Molecule SMILES: C(C1COC=N1)N1CC1
Rotational constants A, B, C (GHz): 4.61704, 0.94027, 0.83493
Dipole moment mu (Debye): 1.4633
Isotropic polarizability alpha (Bohr^3): 76.69
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2524
Electronic spatial extent r2 (Bohr^2): 1378.6845
Zero-point vibrational energy (Hartree): 0.160755
Internal energy at 0 K (Hartree): -419.182643
Internal energy at 298.15 K (Hartree): -419.17438
Enthalpy at 298.15 K (Hartree): -419.173436
Free energy at 298.15 K (Hartree): -419.216627
Heat capacity at 298.15 K (cal/mol K): 30.2
Atomization energy at 0 K (kcal/mol): -1799.05575282
Atomization energy at 298.15 K (kcal/mol): -1810.756913143
Atomization enthalpy at 298.15 K (kcal/mol): -1821.425821161
Atomization free energy at 298.15 K (kcal/mol): -1670.509906661