Molecule SMILES: CC1OC(=N)CN2CC12
Rotational constants A, B, C (GHz): 2.38733, 1.7505, 1.18618
Dipole moment mu (Debye): 3.088
Isotropic polarizability alpha (Bohr^3): 77.01
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2612
Electronic spatial extent r2 (Bohr^2): 1080.2408
Zero-point vibrational energy (Hartree): 0.160702
Internal energy at 0 K (Hartree): -419.19787
Internal energy at 298.15 K (Hartree): -419.189826
Enthalpy at 298.15 K (Hartree): -419.188882
Free energy at 298.15 K (Hartree): -419.230358
Heat capacity at 298.15 K (cal/mol K): 31.307
Atomization energy at 0 K (kcal/mol): -1808.6108323631
Atomization energy at 298.15 K (kcal/mol): -1820.449417157
Atomization enthalpy at 298.15 K (kcal/mol): -1831.118325175
Atomization free energy at 298.15 K (kcal/mol): -1679.1262327401