Molecule SMILES: O=C1C2OCC22CCN12
Rotational constants A, B, C (GHz): 2.3692, 2.13771, 1.3009
Dipole moment mu (Debye): 4.5243
Isotropic polarizability alpha (Bohr^3): 68.82
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0224
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 953.8293
Zero-point vibrational energy (Hartree): 0.125275
Internal energy at 0 K (Hartree): -437.835039
Internal energy at 298.15 K (Hartree): -437.828001
Enthalpy at 298.15 K (Hartree): -437.827057
Free energy at 298.15 K (Hartree): -437.866594
Heat capacity at 298.15 K (cal/mol K): 27.048
Atomization energy at 0 K (kcal/mol): -1593.5446727931
Atomization energy at 298.15 K (kcal/mol): -1603.348873409
Atomization enthalpy at 298.15 K (kcal/mol): -1612.2387934121
Atomization free energy at 298.15 K (kcal/mol): -1483.583133178