Molecule SMILES: O=C1CN=C2OCC2C1
Rotational constants A, B, C (GHz): 3.71267, 1.36519, 1.04737
Dipole moment mu (Debye): 3.323
Isotropic polarizability alpha (Bohr^3): 69.44
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): -0.0281
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 1083.8579
Zero-point vibrational energy (Hartree): 0.12577
Internal energy at 0 K (Hartree): -437.897889
Internal energy at 298.15 K (Hartree): -437.890655
Enthalpy at 298.15 K (Hartree): -437.889711
Free energy at 298.15 K (Hartree): -437.930022
Heat capacity at 298.15 K (cal/mol K): 27.562
Atomization energy at 0 K (kcal/mol): -1632.9836134431
Atomization energy at 298.15 K (kcal/mol): -1642.664822295
Atomization enthalpy at 298.15 K (kcal/mol): -1651.554742298
Atomization free energy at 298.15 K (kcal/mol): -1523.38477403