Molecule SMILES: CC1OC11CCOC1=N
Rotational constants A, B, C (GHz): 2.79305, 1.43504, 1.09156
Dipole moment mu (Debye): 3.3099
Isotropic polarizability alpha (Bohr^3): 73.68
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.2622
Electronic spatial extent r2 (Bohr^2): 1140.2988
Zero-point vibrational energy (Hartree): 0.147675
Internal energy at 0 K (Hartree): -439.090551
Internal energy at 298.15 K (Hartree): -439.082139
Enthalpy at 298.15 K (Hartree): -439.081195
Free energy at 298.15 K (Hartree): -439.123789
Heat capacity at 298.15 K (cal/mol K): 31.335
Atomization energy at 0 K (kcal/mol): -1753.5381324871
Atomization energy at 298.15 K (kcal/mol): -1764.257241225
Atomization enthalpy at 298.15 K (kcal/mol): -1774.333153238
Atomization free energy at 298.15 K (kcal/mol): -1631.2617287471