Molecule SMILES: C1OC2CN=C3OCC123
Rotational constants A, B, C (GHz): 2.82261, 1.96218, 1.35404
Dipole moment mu (Debye): 3.1899
Isotropic polarizability alpha (Bohr^3): 68.63
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.2554
Electronic spatial extent r2 (Bohr^2): 923.2811
Zero-point vibrational energy (Hartree): 0.126221
Internal energy at 0 K (Hartree): -437.828533
Internal energy at 298.15 K (Hartree): -437.821845
Enthalpy at 298.15 K (Hartree): -437.820901
Free energy at 298.15 K (Hartree): -437.859665
Heat capacity at 298.15 K (cal/mol K): 26.155
Atomization energy at 0 K (kcal/mol): -1589.462099239
Atomization energy at 298.15 K (kcal/mol): -1599.485928005
Atomization enthalpy at 298.15 K (kcal/mol): -1608.375848008
Atomization free energy at 298.15 K (kcal/mol): -1479.235123317