Molecule SMILES: CC(=N)OC1C2CC1O2
Rotational constants A, B, C (GHz): 4.23784, 1.01482, 0.93355
Dipole moment mu (Debye): 1.926
Isotropic polarizability alpha (Bohr^3): 73.35
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.0241
HOMO-LUMO gap (Hartree): 0.2771
Electronic spatial extent r2 (Bohr^2): 1289.5215
Zero-point vibrational energy (Hartree): 0.146563
Internal energy at 0 K (Hartree): -439.017263
Internal energy at 298.15 K (Hartree): -439.008947
Enthalpy at 298.15 K (Hartree): -439.008003
Free energy at 298.15 K (Hartree): -439.050933
Heat capacity at 298.15 K (cal/mol K): 31.015
Atomization energy at 0 K (kcal/mol): -1707.5492528951
Atomization energy at 298.15 K (kcal/mol): -1718.328602497
Atomization enthalpy at 298.15 K (kcal/mol): -1728.40451451
Atomization free energy at 298.15 K (kcal/mol): -1585.543933043