Molecule SMILES: C1OC11CCOC=NC1
Rotational constants A, B, C (GHz): 2.93766, 1.49747, 1.14906
Dipole moment mu (Debye): 2.6607
Isotropic polarizability alpha (Bohr^3): 73.18
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 1075.9927
Zero-point vibrational energy (Hartree): 0.149029
Internal energy at 0 K (Hartree): -439.066172
Internal energy at 298.15 K (Hartree): -439.058375
Enthalpy at 298.15 K (Hartree): -439.057431
Free energy at 298.15 K (Hartree): -439.098696
Heat capacity at 298.15 K (cal/mol K): 29.766
Atomization energy at 0 K (kcal/mol): -1738.2400905761
Atomization energy at 298.15 K (kcal/mol): -1749.345117349
Atomization enthalpy at 298.15 K (kcal/mol): -1759.421029362
Atomization free energy at 298.15 K (kcal/mol): -1615.5156454101