Molecule SMILES: Cn1cnc2c1coc2
Rotational constants A, B, C (GHz): 3.43817, 1.6627, 1.12871
Dipole moment mu (Debye): 3.7573
Isotropic polarizability alpha (Bohr^3): 74.29
HOMO energy (Hartree): -0.1952
LUMO energy (Hartree): -0.0076
HOMO-LUMO gap (Hartree): 0.1877
Electronic spatial extent r2 (Bohr^2): 1012.739
Zero-point vibrational energy (Hartree): 0.115529
Internal energy at 0 K (Hartree): -416.833604
Internal energy at 298.15 K (Hartree): -416.826599
Enthalpy at 298.15 K (Hartree): -416.825654
Free energy at 298.15 K (Hartree): -416.86518
Heat capacity at 298.15 K (cal/mol K): 26.614
Atomization energy at 0 K (kcal/mol): -1580.715878797
Atomization energy at 298.15 K (kcal/mol): -1589.652234466
Atomization enthalpy at 298.15 K (kcal/mol): -1597.948530955
Atomization free energy at 298.15 K (kcal/mol): -1477.40091451