Molecule SMILES: O=CN1CCC2OCC12
Rotational constants A, B, C (GHz): 3.49178, 1.278, 1.06071
Dipole moment mu (Debye): 2.8839
Isotropic polarizability alpha (Bohr^3): 73.21
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 1130.613
Zero-point vibrational energy (Hartree): 0.149762
Internal energy at 0 K (Hartree): -439.1023
Internal energy at 298.15 K (Hartree): -439.09467
Enthalpy at 298.15 K (Hartree): -439.093726
Free energy at 298.15 K (Hartree): -439.135036
Heat capacity at 298.15 K (cal/mol K): 28.662
Atomization energy at 0 K (kcal/mol): -1760.9107357281
Atomization energy at 298.15 K (kcal/mol): -1772.1205565041
Atomization enthalpy at 298.15 K (kcal/mol): -1782.196468517
Atomization free energy at 298.15 K (kcal/mol): -1638.3193224701