Molecule SMILES: OCCN1CC2(O)CC12
Rotational constants A, B, C (GHz): 4.14032, 0.89706, 0.83661
Dipole moment mu (Debye): 1.492
Isotropic polarizability alpha (Bohr^3): 76.09
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): 0.0675
HOMO-LUMO gap (Hartree): 0.2878
Electronic spatial extent r2 (Bohr^2): 1415.018
Zero-point vibrational energy (Hartree): 0.170311
Internal energy at 0 K (Hartree): -440.222037
Internal energy at 298.15 K (Hartree): -440.213118
Enthalpy at 298.15 K (Hartree): -440.212174
Free energy at 298.15 K (Hartree): -440.255885
Heat capacity at 298.15 K (cal/mol K): 34.2
Atomization energy at 0 K (kcal/mol): -1835.704160947
Atomization energy at 298.15 K (kcal/mol): -1847.88222811
Atomization enthalpy at 298.15 K (kcal/mol): -1859.144132133
Atomization free energy at 298.15 K (kcal/mol): -1700.439575925