Molecule SMILES: CC1(CCO)COC=N1
Rotational constants A, B, C (GHz): 3.19498, 0.95568, 0.90816
Dipole moment mu (Debye): 1.6529
Isotropic polarizability alpha (Bohr^3): 75.09
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2695
Electronic spatial extent r2 (Bohr^2): 1367.2532
Zero-point vibrational energy (Hartree): 0.170774
Internal energy at 0 K (Hartree): -440.296308
Internal energy at 298.15 K (Hartree): -440.286896
Enthalpy at 298.15 K (Hartree): -440.285952
Free energy at 298.15 K (Hartree): -440.331118
Heat capacity at 298.15 K (cal/mol K): 34.346
Atomization energy at 0 K (kcal/mol): -1882.3098818861
Atomization energy at 298.15 K (kcal/mol): -1894.178587112
Atomization enthalpy at 298.15 K (kcal/mol): -1905.4404911351
Atomization free energy at 298.15 K (kcal/mol): -1747.648960522