Molecule SMILES: OC1CC11COC=N1
Rotational constants A, B, C (GHz): 4.37044, 1.67909, 1.45626
Dipole moment mu (Debye): 1.834
Isotropic polarizability alpha (Bohr^3): 62.33
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 862.1944
Zero-point vibrational energy (Hartree): 0.11955
Internal energy at 0 K (Hartree): -399.78861
Internal energy at 298.15 K (Hartree): -399.781586
Enthalpy at 298.15 K (Hartree): -399.780642
Free energy at 298.15 K (Hartree): -399.819928
Heat capacity at 298.15 K (cal/mol K): 26.335
Atomization energy at 0 K (kcal/mol): -1468.2581083801
Atomization energy at 298.15 K (kcal/mol): -1477.1819138691
Atomization enthalpy at 298.15 K (kcal/mol): -1485.479465376
Atomization free energy at 298.15 K (kcal/mol): -1367.2749675371