Molecule SMILES: CC1(COC=N)CO1
Rotational constants A, B, C (GHz): 3.94037, 1.26364, 1.19688
Dipole moment mu (Debye): 3.7294
Isotropic polarizability alpha (Bohr^3): 66.55
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2821
Electronic spatial extent r2 (Bohr^2): 1070.8183
Zero-point vibrational energy (Hartree): 0.140361
Internal energy at 0 K (Hartree): -400.974915
Internal energy at 298.15 K (Hartree): -400.966288
Enthalpy at 298.15 K (Hartree): -400.965344
Free energy at 298.15 K (Hartree): -401.008755
Heat capacity at 298.15 K (cal/mol K): 30.439
Atomization energy at 0 K (kcal/mol): -1584.8235527111
Atomization energy at 298.15 K (kcal/mol): -1594.518566761
Atomization enthalpy at 298.15 K (kcal/mol): -1604.002110278
Atomization free energy at 298.15 K (kcal/mol): -1472.052027794