Molecule SMILES: O=C1OCC11C2CCN12
Rotational constants A, B, C (GHz): 3.13785, 1.59124, 1.26064
Dipole moment mu (Debye): 3.2217
Isotropic polarizability alpha (Bohr^3): 68.68
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): -0.0072
HOMO-LUMO gap (Hartree): 0.2502
Electronic spatial extent r2 (Bohr^2): 992.3453
Zero-point vibrational energy (Hartree): 0.125466
Internal energy at 0 K (Hartree): -437.855647
Internal energy at 298.15 K (Hartree): -437.848454
Enthalpy at 298.15 K (Hartree): -437.84751
Free energy at 298.15 K (Hartree): -437.887419
Heat capacity at 298.15 K (cal/mol K): 27.391
Atomization energy at 0 K (kcal/mol): -1606.476378265
Atomization energy at 298.15 K (kcal/mol): -1616.1833149861
Atomization enthalpy at 298.15 K (kcal/mol): -1625.073234989
Atomization free energy at 298.15 K (kcal/mol): -1496.6510081031