Molecule SMILES: OC1C2CN2C11COC1
Rotational constants A, B, C (GHz): 2.77611, 1.53251, 1.29354
Dipole moment mu (Debye): 3.4736
Isotropic polarizability alpha (Bohr^3): 71.0
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.055
HOMO-LUMO gap (Hartree): 0.2989
Electronic spatial extent r2 (Bohr^2): 1027.6393
Zero-point vibrational energy (Hartree): 0.147561
Internal energy at 0 K (Hartree): -439.004139
Internal energy at 298.15 K (Hartree): -438.996111
Enthalpy at 298.15 K (Hartree): -438.995167
Free energy at 298.15 K (Hartree): -439.036859
Heat capacity at 298.15 K (cal/mol K): 30.432
Atomization energy at 0 K (kcal/mol): -1699.3138247791
Atomization energy at 298.15 K (kcal/mol): -1710.2738969731
Atomization enthalpy at 298.15 K (kcal/mol): -1720.349808986
Atomization free energy at 298.15 K (kcal/mol): -1576.712371377