Molecule SMILES: O=C1OCC11CCN1
Rotational constants A, B, C (GHz): 3.65458, 1.89106, 1.55384
Dipole moment mu (Debye): 3.1401
Isotropic polarizability alpha (Bohr^3): 60.67
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.0022
HOMO-LUMO gap (Hartree): 0.2373
Electronic spatial extent r2 (Bohr^2): 837.6909
Zero-point vibrational energy (Hartree): 0.120319
Internal energy at 0 K (Hartree): -399.796761
Internal energy at 298.15 K (Hartree): -399.789864
Enthalpy at 298.15 K (Hartree): -399.78892
Free energy at 298.15 K (Hartree): -399.828127
Heat capacity at 298.15 K (cal/mol K): 25.357
Atomization energy at 0 K (kcal/mol): -1473.3729342391
Atomization energy at 298.15 K (kcal/mol): -1482.3764333711
Atomization enthalpy at 298.15 K (kcal/mol): -1490.673984878
Atomization free energy at 298.15 K (kcal/mol): -1372.419913828