Molecule SMILES: O=C1CC2C3OC3CN12
Rotational constants A, B, C (GHz): 3.0619, 1.74377, 1.48938
Dipole moment mu (Debye): 4.3272
Isotropic polarizability alpha (Bohr^3): 68.11
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 905.7744
Zero-point vibrational energy (Hartree): 0.126497
Internal energy at 0 K (Hartree): -437.891898
Internal energy at 298.15 K (Hartree): -437.885288
Enthalpy at 298.15 K (Hartree): -437.884344
Free energy at 298.15 K (Hartree): -437.922955
Heat capacity at 298.15 K (cal/mol K): 26.216
Atomization energy at 0 K (kcal/mol): -1629.2242070241
Atomization energy at 298.15 K (kcal/mol): -1639.2969814921
Atomization enthalpy at 298.15 K (kcal/mol): -1648.186901495
Atomization free energy at 298.15 K (kcal/mol): -1518.9501679271