Molecule SMILES: OCCN1C2CC(O)C12
Rotational constants A, B, C (GHz): 3.2869, 1.02484, 0.94074
Dipole moment mu (Debye): 4.1709
Isotropic polarizability alpha (Bohr^3): 75.86
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0604
HOMO-LUMO gap (Hartree): 0.3009
Electronic spatial extent r2 (Bohr^2): 1317.7773
Zero-point vibrational energy (Hartree): 0.170682
Internal energy at 0 K (Hartree): -440.222065
Internal energy at 298.15 K (Hartree): -440.213135
Enthalpy at 298.15 K (Hartree): -440.21219
Free energy at 298.15 K (Hartree): -440.256213
Heat capacity at 298.15 K (cal/mol K): 33.847
Atomization energy at 0 K (kcal/mol): -1835.721731199
Atomization energy at 298.15 K (kcal/mol): -1847.8928957631
Atomization enthalpy at 298.15 K (kcal/mol): -1859.154172277
Atomization free energy at 298.15 K (kcal/mol): -1700.6453988771