Molecule SMILES: O=C1OCCN2CC12
Rotational constants A, B, C (GHz): 3.22304, 2.43727, 1.54301
Dipole moment mu (Debye): 3.4522
Isotropic polarizability alpha (Bohr^3): 61.07
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.002
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 798.8484
Zero-point vibrational energy (Hartree): 0.120813
Internal energy at 0 K (Hartree): -399.801826
Internal energy at 298.15 K (Hartree): -399.795348
Enthalpy at 298.15 K (Hartree): -399.794404
Free energy at 298.15 K (Hartree): -399.832688
Heat capacity at 298.15 K (cal/mol K): 24.607
Atomization energy at 0 K (kcal/mol): -1476.5512673241
Atomization energy at 298.15 K (kcal/mol): -1485.817692727
Atomization enthalpy at 298.15 K (kcal/mol): -1494.115244234
Atomization free energy at 298.15 K (kcal/mol): -1375.281982377