Molecule SMILES: CCn1cnc(c1O)C
Rotational constants A, B, C (GHz): 3.02967, 1.27483, 0.97406
Dipole moment mu (Debye): 2.956
Isotropic polarizability alpha (Bohr^3): 78.93
HOMO energy (Hartree): -0.1903
LUMO energy (Hartree): 0.0475
HOMO-LUMO gap (Hartree): 0.2377
Electronic spatial extent r2 (Bohr^2): 1256.479
Zero-point vibrational energy (Hartree): 0.158814
Internal energy at 0 K (Hartree): -419.252293
Internal energy at 298.15 K (Hartree): -419.24251
Enthalpy at 298.15 K (Hartree): -419.241566
Free energy at 298.15 K (Hartree): -419.287636
Heat capacity at 298.15 K (cal/mol K): 34.624
Atomization energy at 0 K (kcal/mol): -1842.76175467
Atomization energy at 298.15 K (kcal/mol): -1853.509101313
Atomization enthalpy at 298.15 K (kcal/mol): -1864.178009331
Atomization free energy at 298.15 K (kcal/mol): -1715.068693242