Molecule SMILES: CCC1OC(=N)CC1O
Rotational constants A, B, C (GHz): 2.00862, 1.51665, 0.96108
Dipole moment mu (Debye): 2.6424
Isotropic polarizability alpha (Bohr^3): 76.6
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2848
Electronic spatial extent r2 (Bohr^2): 1265.3533
Zero-point vibrational energy (Hartree): 0.170921
Internal energy at 0 K (Hartree): -440.311464
Internal energy at 298.15 K (Hartree): -440.302198
Enthalpy at 298.15 K (Hartree): -440.301253
Free energy at 298.15 K (Hartree): -440.345699
Heat capacity at 298.15 K (cal/mol K): 34.517
Atomization energy at 0 K (kcal/mol): -1891.82040829
Atomization energy at 298.15 K (kcal/mol): -1903.78072983
Atomization enthalpy at 298.15 K (kcal/mol): -1915.042006344
Atomization free energy at 298.15 K (kcal/mol): -1756.798669251