Molecule SMILES: N=C1OCCC2OCC12
Rotational constants A, B, C (GHz): 2.3758, 1.90299, 1.17238
Dipole moment mu (Debye): 2.8479
Isotropic polarizability alpha (Bohr^3): 72.32
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 1038.9443
Zero-point vibrational energy (Hartree): 0.150061
Internal energy at 0 K (Hartree): -439.081436
Internal energy at 298.15 K (Hartree): -439.073922
Enthalpy at 298.15 K (Hartree): -439.072978
Free energy at 298.15 K (Hartree): -439.114082
Heat capacity at 298.15 K (cal/mol K): 28.707
Atomization energy at 0 K (kcal/mol): -1747.818387952
Atomization energy at 298.15 K (kcal/mol): -1759.100999772
Atomization enthalpy at 298.15 K (kcal/mol): -1769.176911785
Atomization free energy at 298.15 K (kcal/mol): -1625.170498884