Molecule SMILES: CC1(O)C2C3C(O)C1N23
Rotational constants A, B, C (GHz): 2.64297, 1.78296, 1.34583
Dipole moment mu (Debye): 2.6456
Isotropic polarizability alpha (Bohr^3): 70.8
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0565
HOMO-LUMO gap (Hartree): 0.3015
Electronic spatial extent r2 (Bohr^2): 981.9259
Zero-point vibrational energy (Hartree): 0.14674
Internal energy at 0 K (Hartree): -439.015785
Internal energy at 298.15 K (Hartree): -439.007552
Enthalpy at 298.15 K (Hartree): -439.006608
Free energy at 298.15 K (Hartree): -439.047884
Heat capacity at 298.15 K (cal/mol K): 32.446
Atomization energy at 0 K (kcal/mol): -1706.6217945931
Atomization energy at 298.15 K (kcal/mol): -1717.4532274421
Atomization enthalpy at 298.15 K (kcal/mol): -1727.529139455
Atomization free energy at 298.15 K (kcal/mol): -1583.630658102