Molecule SMILES: C1N2CCC3COCC123
Rotational constants A, B, C (GHz): 2.8401, 1.76415, 1.32165
Dipole moment mu (Debye): 2.1688
Isotropic polarizability alpha (Bohr^3): 77.33
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3137
Electronic spatial extent r2 (Bohr^2): 1007.9711
Zero-point vibrational energy (Hartree): 0.174323
Internal energy at 0 K (Hartree): -403.134816
Internal energy at 298.15 K (Hartree): -403.127561
Enthalpy at 298.15 K (Hartree): -403.126617
Free energy at 298.15 K (Hartree): -403.166434
Heat capacity at 298.15 K (cal/mol K): 29.231
Atomization energy at 0 K (kcal/mol): -1917.648051221
Atomization energy at 298.15 K (kcal/mol): -1930.8709208691
Atomization enthalpy at 298.15 K (kcal/mol): -1942.132824892
Atomization free energy at 298.15 K (kcal/mol): -1781.240144801