Molecule SMILES: N=COC12CC1C1OC21
Rotational constants A, B, C (GHz): 4.47255, 1.05408, 0.98896
Dipole moment mu (Debye): 1.5872
Isotropic polarizability alpha (Bohr^3): 70.42
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 1198.2706
Zero-point vibrational energy (Hartree): 0.122829
Internal energy at 0 K (Hartree): -437.787986
Internal energy at 298.15 K (Hartree): -437.780284
Enthalpy at 298.15 K (Hartree): -437.77934
Free energy at 298.15 K (Hartree): -437.820799
Heat capacity at 298.15 K (cal/mol K): 29.206
Atomization energy at 0 K (kcal/mol): -1564.018491816
Atomization energy at 298.15 K (kcal/mol): -1573.406026456
Atomization enthalpy at 298.15 K (kcal/mol): -1582.295946459
Atomization free energy at 298.15 K (kcal/mol): -1454.8463585231