Molecule SMILES: CC1OC2CC2N2CC12
Rotational constants A, B, C (GHz): 2.26619, 2.00069, 1.42918
Dipole moment mu (Debye): 1.1844
Isotropic polarizability alpha (Bohr^3): 77.43
HOMO energy (Hartree): -0.2145
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.2915
Electronic spatial extent r2 (Bohr^2): 995.3639
Zero-point vibrational energy (Hartree): 0.172304
Internal energy at 0 K (Hartree): -403.090667
Internal energy at 298.15 K (Hartree): -403.082957
Enthalpy at 298.15 K (Hartree): -403.082013
Free energy at 298.15 K (Hartree): -403.122434
Heat capacity at 298.15 K (cal/mol K): 31.469
Atomization energy at 0 K (kcal/mol): -1889.9441563801
Atomization energy at 298.15 K (kcal/mol): -1902.8815094331
Atomization enthalpy at 298.15 K (kcal/mol): -1914.143413456
Atomization free energy at 298.15 K (kcal/mol): -1753.629748801