Molecule SMILES: N=C1OCC11COC1
Rotational constants A, B, C (GHz): 3.80986, 1.77021, 1.48056
Dipole moment mu (Debye): 2.4285
Isotropic polarizability alpha (Bohr^3): 61.94
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): 0.0113
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 858.9225
Zero-point vibrational energy (Hartree): 0.119549
Internal energy at 0 K (Hartree): -399.766639
Internal energy at 298.15 K (Hartree): -399.759651
Enthalpy at 298.15 K (Hartree): -399.758706
Free energy at 298.15 K (Hartree): -399.798324
Heat capacity at 298.15 K (cal/mol K): 25.336
Atomization energy at 0 K (kcal/mol): -1454.471108141
Atomization energy at 298.15 K (kcal/mol): -1463.417503954
Atomization enthalpy at 298.15 K (kcal/mol): -1471.714427952
Atomization free energy at 298.15 K (kcal/mol): -1353.718263101