Molecule SMILES: COCC1CC1OC=N
Rotational constants A, B, C (GHz): 3.31929, 0.7446, 0.65622
Dipole moment mu (Debye): 2.2837
Isotropic polarizability alpha (Bohr^3): 79.38
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 1741.5513
Zero-point vibrational energy (Hartree): 0.168825
Internal energy at 0 K (Hartree): -440.247664
Internal energy at 298.15 K (Hartree): -440.237512
Enthalpy at 298.15 K (Hartree): -440.236568
Free energy at 298.15 K (Hartree): -440.284425
Heat capacity at 298.15 K (cal/mol K): 34.994
Atomization energy at 0 K (kcal/mol): -1851.7853340901
Atomization energy at 298.15 K (kcal/mol): -1863.189682656
Atomization enthalpy at 298.15 K (kcal/mol): -1874.451586679
Atomization free energy at 298.15 K (kcal/mol): -1718.348682785