Molecule SMILES: CC(O)C12CC(O)C1N2
Rotational constants A, B, C (GHz): 3.49836, 1.03917, 0.97689
Dipole moment mu (Debye): 3.1055
Isotropic polarizability alpha (Bohr^3): 75.01
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0652
HOMO-LUMO gap (Hartree): 0.3121
Electronic spatial extent r2 (Bohr^2): 1290.4673
Zero-point vibrational energy (Hartree): 0.169733
Internal energy at 0 K (Hartree): -440.238432
Internal energy at 298.15 K (Hartree): -440.228953
Enthalpy at 298.15 K (Hartree): -440.228009
Free energy at 298.15 K (Hartree): -440.272689
Heat capacity at 298.15 K (cal/mol K): 35.601
Atomization energy at 0 K (kcal/mol): -1845.9921710021
Atomization energy at 298.15 K (kcal/mol): -1857.8188331251
Atomization enthalpy at 298.15 K (kcal/mol): -1869.080737148
Atomization free energy at 298.15 K (kcal/mol): -1710.9842371611