Molecule SMILES: O=C1OCC2CCN12
Rotational constants A, B, C (GHz): 3.3855, 2.47056, 1.62071
Dipole moment mu (Debye): 5.0461
Isotropic polarizability alpha (Bohr^3): 60.32
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0355
HOMO-LUMO gap (Hartree): 0.2904
Electronic spatial extent r2 (Bohr^2): 778.4954
Zero-point vibrational energy (Hartree): 0.121694
Internal energy at 0 K (Hartree): -399.824772
Internal energy at 298.15 K (Hartree): -399.81844
Enthalpy at 298.15 K (Hartree): -399.817496
Free energy at 298.15 K (Hartree): -399.855629
Heat capacity at 298.15 K (cal/mol K): 23.606
Atomization energy at 0 K (kcal/mol): -1490.9500888381
Atomization energy at 298.15 K (kcal/mol): -1500.308130555
Atomization enthalpy at 298.15 K (kcal/mol): -1508.605682062
Atomization free energy at 298.15 K (kcal/mol): -1389.677666346