Molecule SMILES: OC1CCC11COC=N1
Rotational constants A, B, C (GHz): 2.8989, 1.42418, 1.24641
Dipole moment mu (Debye): 1.73
Isotropic polarizability alpha (Bohr^3): 72.32
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2644
Electronic spatial extent r2 (Bohr^2): 1060.864
Zero-point vibrational energy (Hartree): 0.148658
Internal energy at 0 K (Hartree): -439.085504
Internal energy at 298.15 K (Hartree): -439.077405
Enthalpy at 298.15 K (Hartree): -439.076461
Free energy at 298.15 K (Hartree): -439.11857
Heat capacity at 298.15 K (cal/mol K): 30.457
Atomization energy at 0 K (kcal/mol): -1750.3710945641
Atomization energy at 298.15 K (kcal/mol): -1761.286613619
Atomization enthalpy at 298.15 K (kcal/mol): -1771.362525632
Atomization free energy at 298.15 K (kcal/mol): -1627.9867592761