Molecule SMILES: Cc1coc(n1)C2CC2
Rotational constants A, B, C (GHz): 5.3968, 0.97437, 0.88762
Dipole moment mu (Debye): 1.174
Isotropic polarizability alpha (Bohr^3): 80.68
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.232
Electronic spatial extent r2 (Bohr^2): 1350.0166
Zero-point vibrational energy (Hartree): 0.14844
Internal energy at 0 K (Hartree): -401.982448
Internal energy at 298.15 K (Hartree): -401.974192
Enthalpy at 298.15 K (Hartree): -401.973248
Free energy at 298.15 K (Hartree): -402.015787
Heat capacity at 298.15 K (cal/mol K): 30.712
Atomization energy at 0 K (kcal/mol): -1822.378379823
Atomization energy at 298.15 K (kcal/mol): -1833.196007474
Atomization enthalpy at 298.15 K (kcal/mol): -1843.271919487
Atomization free energy at 298.15 K (kcal/mol): -1700.421378164